PubChemLite - Chembl232493 (C19H19N9O6S2)

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)C

InChI

InChI=1S/C19H19N9O6S2/c1-10(29)20-18-21-13(8-35-18)7-15-23-25-19(36-9-16(31)24-22-11(2)30)27(15)26-17(32)12-4-3-5-14(6-12)28(33)34/h3-6,8H,7,9H2,1-2H3,(H,22,30)(H,24,31)(H,26,32)(H,20,21,29)

InChIKey

FFJNUEUHZQASRX-UHFFFAOYSA-N

Compound name

N-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-5-[2-(2-acetylhydrazinyl)-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]+	534.09725	210.4
[M+Na]+	556.07919	212.2
[M-H]-	532.08269	216.7
[M+NH4]+	551.12379	212.1
[M+K]+	572.05313	203.7
[M+H-H2O]+	516.08723	205.1
[M+HCOO]-	578.08817	223.8
[M+CH3COO]-	592.10382	241.0
[M+Na-2H]-	554.06464	214.4
[M]+	533.08942	212.0
[M]-	533.09052	212.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

534.09725

210.4

[M+Na]+

556.07919

212.2

[M-H]-

532.08269

216.7

[M+NH4]+

551.12379

212.1

[M+K]+

572.05313

203.7

[M+H-H2O]+

516.08723

205.1

[M+HCOO]-

578.08817

223.8

[M+CH3COO]-

592.10382

241.0

[M+Na-2H]-

554.06464

214.4

[M]+

533.08942

212.0

[M]-

533.09052

212.0

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

Chembl232493

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe