CID 16729266

Chembl241941

Structural Information

Molecular Formula
C17H14ClN7O2S2
SMILES
C1=CC=C(C=C1)C(=O)NN2C(=NN=C2SCC#N)CC3=CSC(=N3)NC(=O)CCl
InChI
InChI=1S/C17H14ClN7O2S2/c18-9-14(26)21-16-20-12(10-29-16)8-13-22-23-17(28-7-6-19)25(13)24-15(27)11-4-2-1-3-5-11/h1-5,10H,7-9H2,(H,24,27)(H,20,21,26)
InChIKey
XBLLSJVXKUOZNL-UHFFFAOYSA-N
Compound name
N-[3-[[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]methyl]-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]benzamide
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 204.7
[M+Na]+ 470.02312 215.3
[M-H]- 446.02662 208.8
[M+NH4]+ 465.06772 211.9
[M+K]+ 485.99706 208.7
[M+H-H2O]+ 430.03116 189.1
[M+HCOO]- 492.03210 209.8
[M+CH3COO]- 506.04775 211.1
[M+Na-2H]- 468.00857 201.5
[M]+ 447.03335 205.7
[M]- 447.03445 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.