PubChemLite - Acetamide, 2-[[1-[2-chloro-5-(trifluoromethyl)phenyl]-1h-tetrazol-5-yl]thio]-n-[3-chloro-4'-[2-(1-piperidinyl)ethoxy][1,1'-biphenyl]-4-yl]- (C29H27Cl2F3N6O2S)

Structural Information

Molecular Formula

SMILES

C1CCN(CC1)CCOC2=CC=C(C=C2)C3=CC(=C(C=C3)NC(=O)CSC4=NN=NN4C5=C(C=CC(=C5)C(F)(F)F)Cl)Cl

InChI

InChI=1S/C29H27Cl2F3N6O2S/c30-23-10-7-21(29(32,33)34)17-26(23)40-28(36-37-38-40)43-18-27(41)35-25-11-6-20(16-24(25)31)19-4-8-22(9-5-19)42-15-14-39-12-2-1-3-13-39/h4-11,16-17H,1-3,12-15,18H2,(H,35,41)

InChIKey

PTLJCVSNNPHKKA-UHFFFAOYSA-N

Compound name

N-[2-chloro-4-[4-(2-piperidin-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]+	651.13178	241.0
[M+Na]+	673.11372	247.2
[M-H]-	649.11722	245.3
[M+NH4]+	668.15832	237.9
[M+K]+	689.08766	237.0
[M+H-H2O]+	633.12176	224.9
[M+HCOO]-	695.12270	235.8
[M+CH3COO]-	709.13835	243.3
[M+Na-2H]-	671.09917	235.6
[M]+	650.12395	242.3
[M]-	650.12505	242.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

651.13178

241.0

[M+Na]+

673.11372

247.2

[M-H]-

649.11722

245.3

[M+NH4]+

668.15832

237.9

[M+K]+

689.08766

237.0

[M+H-H2O]+

633.12176

224.9

[M+HCOO]-

695.12270

235.8

[M+CH3COO]-

709.13835

243.3

[M+Na-2H]-

671.09917

235.6

[M]+

650.12395

242.3

[M]-

650.12505

242.3

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-4'-[2-(1-piperidinyl)ethoxy][1,1'-biphenyl]-4-yl]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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