PubChemLite - 2-[1-(2-chloro-4-cyclopropyl-phenyl)tetrazol-5-yl]sulfanyl-n-[2-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-ynyl]phenyl]acetamide (C23H15Cl2F6N5O2S)

Structural Information

Molecular Formula

SMILES

C1CC1C2=CC(=C(C=C2)N3C(=NN=N3)SCC(=O)NC4=C(C=C(C=C4)C#CC(C(F)(F)F)(C(F)(F)F)O)Cl)Cl

InChI

InChI=1S/C23H15Cl2F6N5O2S/c24-15-9-12(7-8-21(38,22(26,27)28)23(29,30)31)1-5-17(15)32-19(37)11-39-20-33-34-35-36(20)18-6-4-14(10-16(18)25)13-2-3-13/h1,4-6,9-10,13,38H,2-3,11H2,(H,32,37)

InChIKey

MWZDTRIBACYUKA-UHFFFAOYSA-N

Compound name

2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanyl-N-[2-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-ynyl]phenyl]acetamide

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]+	610.03005	206.3
[M+Na]+	632.01199	219.8
[M-H]-	608.01549	203.8
[M+NH4]+	627.05659	203.4
[M+K]+	647.98593	207.2
[M+H-H2O]+	592.02003	189.7
[M+HCOO]-	654.02097	198.8
[M+CH3COO]-	668.03662	249.4
[M+Na-2H]-	629.99744	204.4
[M]+	609.02222	202.7
[M]-	609.02332	202.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

610.03005

206.3

[M+Na]+

632.01199

219.8

[M-H]-

608.01549

203.8

[M+NH4]+

627.05659

203.4

[M+K]+

647.98593

207.2

[M+H-H2O]+

592.02003

189.7

[M+HCOO]-

654.02097

198.8

[M+CH3COO]-

668.03662

249.4

[M+Na-2H]-

629.99744

204.4

[M]+

609.02222

202.7

[M]-

609.02332

202.7

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

2-[1-(2-chloro-4-cyclopropyl-phenyl)tetrazol-5-yl]sulfanyl-n-[2-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-ynyl]phenyl]acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe