CID 44429480

Chembl234162

Structural Information

Molecular Formula
C17H14N8O4S2
SMILES
CC(=O)NC1=NC(=CS1)CC2=NN=C(N2NC(=O)C3=CC(=CC=C3)[N+](=O)[O-])SCC#N
InChI
InChI=1S/C17H14N8O4S2/c1-10(26)19-16-20-12(9-31-16)8-14-21-22-17(30-6-5-18)24(14)23-15(27)11-3-2-4-13(7-11)25(28)29/h2-4,7,9H,6,8H2,1H3,(H,23,27)(H,19,20,26)
InChIKey
CDARCKOKALDWHI-UHFFFAOYSA-N
Compound name
N-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]-3-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

458.05795 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.06523 209.4
[M+Na]+ 481.04717 216.2
[M-H]- 457.05067 213.2
[M+NH4]+ 476.09177 213.7
[M+K]+ 497.02111 207.7
[M+H-H2O]+ 441.05521 196.6
[M+HCOO]- 503.05615 218.6
[M+CH3COO]- 517.07180 231.8
[M+Na-2H]- 479.03262 209.4
[M]+ 458.05740 205.7
[M]- 458.05850 205.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.