PubChemLite - Chembl390697 (C22H20N8O3S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C(=O)NC2=NC(=CS2)CC3=NN=C(N3NC(=O)C4=CC=CC=C4)SCC(=O)NN

InChI

InChI=1S/C22H20N8O3S2/c23-26-18(31)13-35-22-28-27-17(30(22)29-20(33)15-9-5-2-6-10-15)11-16-12-34-21(24-16)25-19(32)14-7-3-1-4-8-14/h1-10,12H,11,13,23H2,(H,26,31)(H,29,33)(H,24,25,32)

InChIKey

VVKDWFZZNZXPQP-UHFFFAOYSA-N

Compound name

N-[4-[[4-benzamido-5-(2-hydrazinyl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-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]+	509.11728	207.5
[M+Na]+	531.09922	213.5
[M-H]-	507.10272	216.4
[M+NH4]+	526.14382	211.5
[M+K]+	547.07316	206.5
[M+H-H2O]+	491.10726	198.3
[M+HCOO]-	553.10820	221.5
[M+CH3COO]-	567.12385	214.4
[M+Na-2H]-	529.08467	208.4
[M]+	508.10945	210.7
[M]-	508.11055	210.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.11728

207.5

[M+Na]+

531.09922

213.5

[M-H]-

507.10272

216.4

[M+NH4]+

526.14382

211.5

[M+K]+

547.07316

206.5

[M+H-H2O]+

491.10726

198.3

[M+HCOO]-

553.10820

221.5

[M+CH3COO]-

567.12385

214.4

[M+Na-2H]-

529.08467

208.4

[M]+

508.10945

210.7

[M]-

508.11055

210.7

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

Chembl390697

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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