PubChemLite - Chembl233733 (C20H15N7O4S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C(=O)NC2=NC(=CS2)CC3=NNC(=S)N3NC(=O)C4=CC(=CC=C4)[N+](=O)[O-]

InChI

InChI=1S/C20H15N7O4S2/c28-17(12-5-2-1-3-6-12)22-19-21-14(11-33-19)10-16-23-24-20(32)26(16)25-18(29)13-7-4-8-15(9-13)27(30)31/h1-9,11H,10H2,(H,24,32)(H,25,29)(H,21,22,28)

InChIKey

PSWQKOXHXYUZJI-UHFFFAOYSA-N

Compound name

N-[3-[(2-benzamido-1,3-thiazol-4-yl)methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-3-nitrobenzamide

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]+	482.06996	201.5
[M+Na]+	504.05190	207.4
[M-H]-	480.05540	210.0
[M+NH4]+	499.09650	205.5
[M+K]+	520.02584	195.4
[M+H-H2O]+	464.05994	196.8
[M+HCOO]-	526.06088	214.5
[M+CH3COO]-	540.07653	225.3
[M+Na-2H]-	502.03735	204.5
[M]+	481.06213	200.9
[M]-	481.06323	200.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.06996

201.5

[M+Na]+

504.05190

207.4

[M-H]-

480.05540

210.0

[M+NH4]+

499.09650

205.5

[M+K]+

520.02584

195.4

[M+H-H2O]+

464.05994

196.8

[M+HCOO]-

526.06088

214.5

[M+CH3COO]-

540.07653

225.3

[M+Na-2H]-

502.03735

204.5

[M]+

481.06213

200.9

[M]-

481.06323

200.9

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

Chembl233733

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe