CID 44429464

Chembl233732

Structural Information

Molecular Formula
C15H13N7O4S2
SMILES
CC(=O)NC1=NC(=CS1)CC2=NNC(=S)N2NC(=O)C3=CC(=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C15H13N7O4S2/c1-8(23)16-14-17-10(7-28-14)6-12-18-19-15(27)21(12)20-13(24)9-3-2-4-11(5-9)22(25)26/h2-5,7H,6H2,1H3,(H,19,27)(H,20,24)(H,16,17,23)
InChIKey
VLXZQPNYACTWAL-UHFFFAOYSA-N
Compound name
N-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-3-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

419.04706 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.05434 187.6
[M+Na]+ 442.03628 194.7
[M-H]- 418.03978 193.3
[M+NH4]+ 437.08088 194.6
[M+K]+ 458.01022 183.6
[M+H-H2O]+ 402.04432 183.7
[M+HCOO]- 464.04526 200.7
[M+CH3COO]- 478.06091 214.6
[M+Na-2H]- 440.02173 189.9
[M]+ 419.04651 187.5
[M]- 419.04761 187.5
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.