CID 16729258

Chembl242782

Structural Information

Molecular Formula
C15H13ClN6O2S2
SMILES
C1=CC=C(C=C1)C(=O)NN2C(=NNC2=S)CC3=CSC(=N3)NC(=O)CCl
InChI
InChI=1S/C15H13ClN6O2S2/c16-7-12(23)18-14-17-10(8-26-14)6-11-19-20-15(25)22(11)21-13(24)9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,20,25)(H,21,24)(H,17,18,23)
InChIKey
DDQWMUPDCRTRHM-UHFFFAOYSA-N
Compound name
N-[3-[[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzamide
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 187.5
[M+Na]+ 431.01220 198.0
[M-H]- 407.01570 193.1
[M+NH4]+ 426.05680 197.4
[M+K]+ 446.98614 189.7
[M+H-H2O]+ 391.02024 180.3
[M+HCOO]- 453.02118 195.7
[M+CH3COO]- 467.03683 196.7
[M+Na-2H]- 428.99765 185.6
[M]+ 408.02243 192.3
[M]- 408.02353 192.3
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.