PubChemLite - 4-[[2-[[5-bromo-4-[4-cyclopropyl-2-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chloro-benzenesulfonic acid (C20H15BrClF3N4O5S2)

Structural Information

Molecular Formula

SMILES

C1CC1C2=CC(=C(C=C2)N3C(=NN=C3Br)SCC(=O)NC4=C(C=C(C=C4)S(=O)(=O)O)Cl)OC(F)(F)F

InChI

InChI=1S/C20H15BrClF3N4O5S2/c21-18-27-28-19(35-9-17(30)26-14-5-4-12(8-13(14)22)36(31,32)33)29(18)15-6-3-11(10-1-2-10)7-16(15)34-20(23,24)25/h3-8,10H,1-2,9H2,(H,26,30)(H,31,32,33)

InChIKey

XOYAEJANQPQJRJ-UHFFFAOYSA-N

Compound name

4-[[2-[[5-bromo-4-[4-cyclopropyl-2-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chlorobenzenesulfonic acid

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]+	626.93808	198.4
[M+Na]+	648.92002	211.1
[M-H]-	624.92352	205.4
[M+NH4]+	643.96462	199.7
[M+K]+	664.89396	194.8
[M+H-H2O]+	608.92806	196.4
[M+HCOO]-	670.92900	199.0
[M+CH3COO]-	684.94465	245.3
[M+Na-2H]-	646.90547	200.6
[M]+	625.93025	222.1
[M]-	625.93135	222.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

626.93808

198.4

[M+Na]+

648.92002

211.1

[M-H]-

624.92352

205.4

[M+NH4]+

643.96462

199.7

[M+K]+

664.89396

194.8

[M+H-H2O]+

608.92806

196.4

[M+HCOO]-

670.92900

199.0

[M+CH3COO]-

684.94465

245.3

[M+Na-2H]-

646.90547

200.6

[M]+

625.93025

222.1

[M]-

625.93135

222.1

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

4-[[2-[[5-bromo-4-[4-cyclopropyl-2-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chloro-benzenesulfonic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe