PubChemLite - Chembl232105 (C22H16N8O4S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C(=O)NC2=NC(=CS2)CC3=NN=C(N3NC(=O)C4=CC(=CC=C4)[N+](=O)[O-])SCC#N

InChI

InChI=1S/C22H16N8O4S2/c23-9-10-35-22-27-26-18(29(22)28-20(32)15-7-4-8-17(11-15)30(33)34)12-16-13-36-21(24-16)25-19(31)14-5-2-1-3-6-14/h1-8,11,13H,10,12H2,(H,28,32)(H,24,25,31)

InChIKey

NGEOBXQSEJBEIV-UHFFFAOYSA-N

Compound name

N-[3-[(2-benzamido-1,3-thiazol-4-yl)methyl]-5-(cyanomethylsulfanyl)-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]+	521.08088	225.6
[M+Na]+	543.06282	231.7
[M-H]-	519.06632	231.3
[M+NH4]+	538.10742	227.1
[M+K]+	559.03676	221.2
[M+H-H2O]+	503.07086	212.0
[M+HCOO]-	565.07180	234.4
[M+CH3COO]-	579.08745	240.9
[M+Na-2H]-	541.04827	225.7
[M]+	520.07305	221.1
[M]-	520.07415	221.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.08088

225.6

[M+Na]+

543.06282

231.7

[M-H]-

519.06632

231.3

[M+NH4]+

538.10742

227.1

[M+K]+

559.03676

221.2

[M+H-H2O]+

503.07086

212.0

[M+HCOO]-

565.07180

234.4

[M+CH3COO]-

579.08745

240.9

[M+Na-2H]-

541.04827

225.7

[M]+

520.07305

221.1

[M]-

520.07415

221.1

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

Chembl232105

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe