PubChemLite - Acetamide, n-[3-chloro-4'-[2-(1h-imidazol-1-yl)ethoxy][1,1'-biphenyl]-4-yl]-2-[[1-[2-chloro-4-(trifluoromethyl)phenyl]-1h-tetrazol-5-yl]thio]- (C27H20Cl2F3N7O2S)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C2=CC(=C(C=C2)NC(=O)CSC3=NN=NN3C4=C(C=C(C=C4)C(F)(F)F)Cl)Cl)OCCN5C=CN=C5

InChI

InChI=1S/C27H20Cl2F3N7O2S/c28-21-13-18(17-1-5-20(6-2-17)41-12-11-38-10-9-33-16-38)3-7-23(21)34-25(40)15-42-26-35-36-37-39(26)24-8-4-19(14-22(24)29)27(30,31)32/h1-10,13-14,16H,11-12,15H2,(H,34,40)

InChIKey

YLJXWWNISIAVIZ-UHFFFAOYSA-N

Compound name

N-[2-chloro-4-[4-(2-imidazol-1-ylethoxy)phenyl]phenyl]-2-[1-[2-chloro-4-(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]+	634.08008	233.7
[M+Na]+	656.06202	244.3
[M-H]-	632.06552	239.9
[M+NH4]+	651.10662	232.6
[M+K]+	672.03596	234.3
[M+H-H2O]+	616.07006	218.7
[M+HCOO]-	678.07100	234.2
[M+CH3COO]-	692.08665	238.6
[M+Na-2H]-	654.04747	229.6
[M]+	633.07225	240.9
[M]-	633.07335	240.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

634.08008

233.7

[M+Na]+

656.06202

244.3

[M-H]-

632.06552

239.9

[M+NH4]+

651.10662

232.6

[M+K]+

672.03596

234.3

[M+H-H2O]+

616.07006

218.7

[M+HCOO]-

678.07100

234.2

[M+CH3COO]-

692.08665

238.6

[M+Na-2H]-

654.04747

229.6

[M]+

633.07225

240.9

[M]-

633.07335

240.9

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe