PubChemLite - Acetamide, 2-[[1-[2-chloro-5-(trifluoromethyl)phenyl]-1h-tetrazol-5-yl]thio]-n-[3-chloro-2-fluoro-4'-[2-(1-piperidinyl)ethoxy][1,1'-biphenyl]-4-yl]- (C29H26Cl2F4N6O2S)

Structural Information

Molecular Formula

SMILES

C1CCN(CC1)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/C29H26Cl2F4N6O2S/c30-22-10-6-19(29(33,34)35)16-24(22)41-28(37-38-39-41)44-17-25(42)36-23-11-9-21(27(32)26(23)31)18-4-7-20(8-5-18)43-15-14-40-12-2-1-3-13-40/h4-11,16H,1-3,12-15,17H2,(H,36,42)

InChIKey

RBMRAXRRTWPPJA-UHFFFAOYSA-N

Compound name

N-[2-chloro-3-fluoro-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]+	669.12238	244.1
[M+Na]+	691.10432	251.0
[M-H]-	667.10782	247.3
[M+NH4]+	686.14892	240.5
[M+K]+	707.07826	240.4
[M+H-H2O]+	651.11236	227.3
[M+HCOO]-	713.11330	237.8
[M+CH3COO]-	727.12895	246.1
[M+Na-2H]-	689.08977	237.5
[M]+	668.11455	245.0
[M]-	668.11565	245.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

669.12238

244.1

[M+Na]+

691.10432

251.0

[M-H]-

667.10782

247.3

[M+NH4]+

686.14892

240.5

[M+K]+

707.07826

240.4

[M+H-H2O]+

651.11236

227.3

[M+HCOO]-

713.11330

237.8

[M+CH3COO]-

727.12895

246.1

[M+Na-2H]-

689.08977

237.5

[M]+

668.11455

245.0

[M]-

668.11565

245.0

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe