CID 44429460

Chembl398389

Structural Information

Molecular Formula
C15H13ClN6O2S2
SMILES
CC(=O)NC1=NC(=CS1)CC2=NNC(=S)N2NC(=O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C15H13ClN6O2S2/c1-8(23)17-14-18-11(7-26-14)6-12-19-20-15(25)22(12)21-13(24)9-2-4-10(16)5-3-9/h2-5,7H,6H2,1H3,(H,20,25)(H,21,24)(H,17,18,23)
InChIKey
JNAXLMLGCBKAHT-UHFFFAOYSA-N
Compound name
N-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-4-chlorobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

408.02298 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.03026 188.7
[M+Na]+ 431.01220 199.9
[M-H]- 407.01570 194.6
[M+NH4]+ 426.05680 198.8
[M+K]+ 446.98614 191.6
[M+H-H2O]+ 391.02024 181.7
[M+HCOO]- 453.02118 196.8
[M+CH3COO]- 467.03683 198.1
[M+Na-2H]- 428.99765 186.0
[M]+ 408.02243 193.9
[M]- 408.02353 193.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.