PubChemLite - Chembl232073 (C18H17N11O4S3)

Structural Information

Molecular Formula

SMILES

CC(=O)NC1=NC(=CS1)CC2=NN=C(N2NC(=O)C3=CC(=CC=C3)[N+](=O)[O-])SCC4=NNC(=S)N4N

InChI

InChI=1S/C18H17N11O4S3/c1-9(30)20-16-21-11(7-35-16)6-13-22-25-18(36-8-14-23-24-17(34)27(14)19)28(13)26-15(31)10-3-2-4-12(5-10)29(32)33/h2-5,7H,6,8,19H2,1H3,(H,24,34)(H,26,31)(H,20,21,30)

InChIKey

ZMEAOMSVWFDDIO-UHFFFAOYSA-N

Compound name

N-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-5-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylsulfanyl]-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]+	548.06998	204.6
[M+Na]+	570.05192	212.0
[M-H]-	546.05542	211.2
[M+NH4]+	565.09652	205.2
[M+K]+	586.02586	199.4
[M+H-H2O]+	530.05996	203.0
[M+HCOO]-	592.06090	211.3
[M+CH3COO]-	606.07655	238.1
[M+Na-2H]-	568.03737	207.2
[M]+	547.06215	204.1
[M]-	547.06325	204.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

548.06998

204.6

[M+Na]+

570.05192

212.0

[M-H]-

546.05542

211.2

[M+NH4]+

565.09652

205.2

[M+K]+

586.02586

199.4

[M+H-H2O]+

530.05996

203.0

[M+HCOO]-

592.06090

211.3

[M+CH3COO]-

606.07655

238.1

[M+Na-2H]-

568.03737

207.2

[M]+

547.06215

204.1

[M]-

547.06325

204.1

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

Chembl232073

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe