PubChemLite - 477330-05-5 (C22H17BrClN5O2S)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)NC(=O)CSC2=NN=C(N2C3=CC=C(C=C3)Br)C4=CC=NC=C4)Cl

InChI

InChI=1S/C22H17BrClN5O2S/c1-31-19-7-4-16(12-18(19)24)26-20(30)13-32-22-28-27-21(14-8-10-25-11-9-14)29(22)17-5-2-15(23)3-6-17/h2-12H,13H2,1H3,(H,26,30)

InChIKey

JJLYVAQUOLCPCE-UHFFFAOYSA-N

Compound name

2-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-methoxyphenyl)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]+	530.00478	199.7
[M+Na]+	551.98672	212.3
[M-H]-	527.99022	210.7
[M+NH4]+	547.03132	207.6
[M+K]+	567.96066	197.3
[M+H-H2O]+	511.99476	196.3
[M+HCOO]-	573.99570	209.2
[M+CH3COO]-	588.01135	210.3
[M+Na-2H]-	549.97217	201.5
[M]+	528.99695	224.3
[M]-	528.99805	224.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

530.00478

199.7

[M+Na]+

551.98672

212.3

[M-H]-

527.99022

210.7

[M+NH4]+

547.03132

207.6

[M+K]+

567.96066

197.3

[M+H-H2O]+

511.99476

196.3

[M+HCOO]-

573.99570

209.2

[M+CH3COO]-

588.01135

210.3

[M+Na-2H]-

549.97217

201.5

[M]+

528.99695

224.3

[M]-

528.99805

224.3

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

477330-05-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe