CID 44429476

Chembl399828

Structural Information

Molecular Formula
C17H14ClN7O2S2
SMILES
CC(=O)NC1=NC(=CS1)CC2=NN=C(N2NC(=O)C3=CC=C(C=C3)Cl)SCC#N
InChI
InChI=1S/C17H14ClN7O2S2/c1-10(26)20-16-21-13(9-29-16)8-14-22-23-17(28-7-6-19)25(14)24-15(27)11-2-4-12(18)5-3-11/h2-5,9H,7-8H2,1H3,(H,24,27)(H,20,21,26)
InChIKey
GRMBHDGZBLMPSZ-UHFFFAOYSA-N
Compound name
N-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]-4-chlorobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

447.0339 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.04118 205.9
[M+Na]+ 470.02312 217.1
[M-H]- 446.02662 210.3
[M+NH4]+ 465.06772 213.4
[M+K]+ 485.99706 210.6
[M+H-H2O]+ 430.03116 190.6
[M+HCOO]- 492.03210 211.0
[M+CH3COO]- 506.04775 212.6
[M+Na-2H]- 468.00857 202.1
[M]+ 447.03335 207.3
[M]- 447.03445 207.3
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.