PubChemLite - Chembl234134 (C22H19N9O5S2)

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(=O)NN

InChI

InChI=1S/C22H19N9O5S2/c23-26-18(32)12-38-22-28-27-17(30(22)29-20(34)14-7-4-8-16(9-14)31(35)36)10-15-11-37-21(24-15)25-19(33)13-5-2-1-3-6-13/h1-9,11H,10,12,23H2,(H,26,32)(H,29,34)(H,24,25,33)

InChIKey

VQZVMBMXLDCOLK-UHFFFAOYSA-N

Compound name

N-[3-[(2-benzamido-1,3-thiazol-4-yl)methyl]-5-(2-hydrazinyl-2-oxoethyl)sulfanyl-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]+	554.10231	210.8
[M+Na]+	576.08425	213.0
[M-H]-	552.08775	219.6
[M+NH4]+	571.12885	211.3
[M+K]+	592.05819	202.8
[M+H-H2O]+	536.09229	205.1
[M+HCOO]-	598.09323	224.9
[M+CH3COO]-	612.10888	244.4
[M+Na-2H]-	574.06970	216.1
[M]+	553.09448	210.7
[M]-	553.09558	210.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

554.10231

210.8

[M+Na]+

576.08425

213.0

[M-H]-

552.08775

219.6

[M+NH4]+

571.12885

211.3

[M+K]+

592.05819

202.8

[M+H-H2O]+

536.09229

205.1

[M+HCOO]-

598.09323

224.9

[M+CH3COO]-

612.10888

244.4

[M+Na-2H]-

574.06970

216.1

[M]+

553.09448

210.7

[M]-

553.09558

210.7

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

Chembl234134

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe