PubChemLite - Chembl396547 (C19H20N8O4S2)

Structural Information

Molecular Formula

SMILES

CC(=O)NC1=NC(=CS1)CC2=NN=C(N2NC(=O)C3=CC=CC=C3)SCC(=O)NNC(=O)C

InChI

InChI=1S/C19H20N8O4S2/c1-11(28)20-18-21-14(9-32-18)8-15-23-25-19(33-10-16(30)24-22-12(2)29)27(15)26-17(31)13-6-4-3-5-7-13/h3-7,9H,8,10H2,1-2H3,(H,22,29)(H,24,30)(H,26,31)(H,20,21,28)

InChIKey

AXWXMUIURGSJKE-UHFFFAOYSA-N

Compound name

N-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-5-[2-(2-acetylhydrazinyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]benzamide

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]+	489.11218	207.2
[M+Na]+	511.09412	212.5
[M-H]-	487.09762	213.6
[M+NH4]+	506.13872	212.4
[M+K]+	527.06806	207.4
[M+H-H2O]+	471.10216	198.3
[M+HCOO]-	533.10310	220.5
[M+CH3COO]-	547.11875	239.9
[M+Na-2H]-	509.07957	206.7
[M]+	488.10435	212.3
[M]-	488.10545	212.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.11218

207.2

[M+Na]+

511.09412

212.5

[M-H]-

487.09762

213.6

[M+NH4]+

506.13872

212.4

[M+K]+

527.06806

207.4

[M+H-H2O]+

471.10216

198.3

[M+HCOO]-

533.10310

220.5

[M+CH3COO]-

547.11875

239.9

[M+Na-2H]-

509.07957

206.7

[M]+

488.10435

212.3

[M]-

488.10545

212.3

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

Chembl396547

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe