PubChemLite - 2-{[4-(4-bromophenyl)-5-(pyridin-3-yl)-4h-1,2,4-triazol-3-yl]sulfanyl}-n-(4-chloro-2-methoxy-5-methylphenyl)acetamide (C23H19BrClN5O2S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1Cl)OC)NC(=O)CSC2=NN=C(N2C3=CC=C(C=C3)Br)C4=CN=CC=C4

InChI

InChI=1S/C23H19BrClN5O2S/c1-14-10-19(20(32-2)11-18(14)25)27-21(31)13-33-23-29-28-22(15-4-3-9-26-12-15)30(23)17-7-5-16(24)6-8-17/h3-12H,13H2,1-2H3,(H,27,31)

InChIKey

POESUZSUCXXCSV-UHFFFAOYSA-N

Compound name

2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-methoxy-5-methylphenyl)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]+	544.02038	204.7
[M+Na]+	566.00232	217.5
[M-H]-	542.00582	215.8
[M+NH4]+	561.04692	212.2
[M+K]+	581.97626	202.4
[M+H-H2O]+	526.01036	201.2
[M+HCOO]-	588.01130	213.8
[M+CH3COO]-	602.02695	215.1
[M+Na-2H]-	563.98777	205.3
[M]+	543.01255	230.0
[M]-	543.01365	230.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

544.02038

204.7

[M+Na]+

566.00232

217.5

[M-H]-

542.00582

215.8

[M+NH4]+

561.04692

212.2

[M+K]+

581.97626

202.4

[M+H-H2O]+

526.01036

201.2

[M+HCOO]-

588.01130

213.8

[M+CH3COO]-

602.02695

215.1

[M+Na-2H]-

563.98777

205.3

[M]+

543.01255

230.0

[M]-

543.01365

230.0

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

2-{[4-(4-bromophenyl)-5-(pyridin-3-yl)-4h-1,2,4-triazol-3-yl]sulfanyl}-n-(4-chloro-2-methoxy-5-methylphenyl)acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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