CID 684406

N-phenyl-2-(4h-1,2,4-triazol-3-ylthio)acetamide hydrochloride

Structural Information

Molecular Formula
C10H10N4OS
SMILES
C1=CC=C(C=C1)NC(=O)CSC2=NC=NN2
InChI
InChI=1S/C10H10N4OS/c15-9(6-16-10-11-7-12-14-10)13-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,13,15)(H,11,12,14)
InChIKey
VJBDIQRNSVRUDP-UHFFFAOYSA-N
Compound name
N-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1
Patents

234.05753 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.064806 148.7
[M+Na]+ 257.046748 156.5
[M-H]- 233.050254 150.5
[M+NH4]+ 252.091353 163.6
[M+K]+ 273.020688 151.9
[M+H-H2O]+ 217.054790 140.2
[M+HCOO]- 279.055731 165.3
[M+CH3COO]- 293.071381 159.9
[M+Na-2H]- 255.032196 152.2
[M]+ 234.05698142 148.5
[M]- 234.05807858 148.5
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

patents stripe