PubChemLite - Acetamide, 2-[[1-[2-chloro-5-(trifluoromethyl)phenyl]-1h-tetrazol-5-yl]thio]-n-[3-chloro-2-fluoro-4'-[2-(1-pyrrolidinyl)ethoxy][1,1'-biphenyl]-4-yl]- (C28H24Cl2F4N6O2S)

Structural Information

Molecular Formula

SMILES

C1CCN(C1)CCOC2=CC=C(C=C2)C3=C(C(=C(C=C3)NC(=O)CSC4=NN=NN4C5=C(C=CC(=C5)C(F)(F)F)Cl)Cl)F

InChI

InChI=1S/C28H24Cl2F4N6O2S/c29-21-9-5-18(28(32,33)34)15-23(21)40-27(36-37-38-40)43-16-24(41)35-22-10-8-20(26(31)25(22)30)17-3-6-19(7-4-17)42-14-13-39-11-1-2-12-39/h3-10,15H,1-2,11-14,16H2,(H,35,41)

InChIKey

IUEWKXQGMGFJRJ-UHFFFAOYSA-N

Compound name

N-[2-chloro-3-fluoro-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]phenyl]-2-[1-[2-chloro-5-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanylacetamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	655.10678	240.9
[M+Na]+	677.08872	249.2
[M-H]-	653.09222	245.8
[M+NH4]+	672.13332	240.2
[M+K]+	693.06266	239.4
[M+H-H2O]+	637.09676	225.7
[M+HCOO]-	699.09770	237.5
[M+CH3COO]-	713.11335	244.4
[M+Na-2H]-	675.07417	232.5
[M]+	654.09895	244.0
[M]-	654.10005	244.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

655.10678

240.9

[M+Na]+

677.08872

249.2

[M-H]-

653.09222

245.8

[M+NH4]+

672.13332

240.2

[M+K]+

693.06266

239.4

[M+H-H2O]+

637.09676

225.7

[M+HCOO]-

699.09770

237.5

[M+CH3COO]-

713.11335

244.4

[M+Na-2H]-

675.07417

232.5

[M]+

654.09895

244.0

[M]-

654.10005

244.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Acetamide, 2-[[1-[2-chloro-5-(trifluoromethyl)phenyl]-1h-tetrazol-5-yl]thio]-n-[3-chloro-2-fluoro-4'-[2-(1-pyrrolidinyl)ethoxy][1,1'-biphenyl]-4-yl]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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