PubChemLite - Chembl397205 (C19H18ClN9O6S2)

Structural Information

Molecular Formula

SMILES

CC(=O)NC1=NC(=CS1)CC2=NN=C(N2NC(=O)C3=CC(=CC=C3)[N+](=O)[O-])SCC(=O)NNC(=O)CCl

InChI

InChI=1S/C19H18ClN9O6S2/c1-10(30)21-18-22-12(8-36-18)6-14-23-26-19(37-9-16(32)25-24-15(31)7-20)28(14)27-17(33)11-3-2-4-13(5-11)29(34)35/h2-5,8H,6-7,9H2,1H3,(H,24,31)(H,25,32)(H,27,33)(H,21,22,30)

InChIKey

ROSUEFHRAAPJQU-UHFFFAOYSA-N

Compound name

N-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-5-[2-[2-(2-chloroacetyl)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]+	568.05828	216.1
[M+Na]+	590.04022	217.9
[M-H]-	566.04372	222.5
[M+NH4]+	585.08482	217.4
[M+K]+	606.01416	209.0
[M+H-H2O]+	550.04826	211.7
[M+HCOO]-	612.04920	225.3
[M+CH3COO]-	626.06485	244.0
[M+Na-2H]-	588.02567	219.8
[M]+	567.05045	219.7
[M]-	567.05155	219.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

568.05828

216.1

[M+Na]+

590.04022

217.9

[M-H]-

566.04372

222.5

[M+NH4]+

585.08482

217.4

[M+K]+

606.01416

209.0

[M+H-H2O]+

550.04826

211.7

[M+HCOO]-

612.04920

225.3

[M+CH3COO]-

626.06485

244.0

[M+Na-2H]-

588.02567

219.8

[M]+

567.05045

219.7

[M]-

567.05155

219.7

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

Chembl397205

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe