CID 16729267

Chembl242151

Structural Information

Molecular Formula
C17H15N7O2S2
SMILES
CC(=O)NC1=NC(=CS1)CC2=NN=C(N2NC(=O)C3=CC=CC=C3)SCC#N
InChI
InChI=1S/C17H15N7O2S2/c1-11(25)19-16-20-13(10-28-16)9-14-21-22-17(27-8-7-18)24(14)23-15(26)12-5-3-2-4-6-12/h2-6,10H,8-9H2,1H3,(H,23,26)(H,19,20,25)
InChIKey
WDIWPOWDVBIWKH-UHFFFAOYSA-N
Compound name
N-[3-[(2-acetamido-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

413.07288 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.08016 198.8
[M+Na]+ 436.06210 208.9
[M-H]- 412.06560 202.8
[M+NH4]+ 431.10670 206.5
[M+K]+ 452.03604 203.3
[M+H-H2O]+ 396.07014 182.8
[M+HCOO]- 458.07108 208.0
[M+CH3COO]- 472.08673 205.6
[M+Na-2H]- 434.04755 196.0
[M]+ 413.07233 198.3
[M]- 413.07343 198.3
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.