PubChemLite - 477329-62-7 (C23H20BrN5O2S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1)OC)NC(=O)CSC2=NN=C(N2C3=CC=C(C=C3)Br)C4=CC=NC=C4

InChI

InChI=1S/C23H20BrN5O2S/c1-15-3-8-20(31-2)19(13-15)26-21(30)14-32-23-28-27-22(16-9-11-25-12-10-16)29(23)18-6-4-17(24)5-7-18/h3-13H,14H2,1-2H3,(H,26,30)

InChIKey

YTDUMJIXXOZBLS-UHFFFAOYSA-N

Compound name

2-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(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]+	510.05940	200.3
[M+Na]+	532.04134	211.7
[M-H]-	508.04484	211.3
[M+NH4]+	527.08594	208.0
[M+K]+	548.01528	197.5
[M+H-H2O]+	492.04938	196.6
[M+HCOO]-	554.05032	213.9
[M+CH3COO]-	568.06597	210.8
[M+Na-2H]-	530.02679	201.8
[M]+	509.05157	223.2
[M]-	509.05267	223.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.05940

200.3

[M+Na]+

532.04134

211.7

[M-H]-

508.04484

211.3

[M+NH4]+

527.08594

208.0

[M+K]+

548.01528

197.5

[M+H-H2O]+

492.04938

196.6

[M+HCOO]-

554.05032

213.9

[M+CH3COO]-

568.06597

210.8

[M+Na-2H]-

530.02679

201.8

[M]+

509.05157

223.2

[M]-

509.05267

223.2

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

477329-62-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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