CID 3419169

2-((4-amino-4h-1,2,4-triazol-3-yl)thio)-n-(3-chloro-2-methylphenyl)acetamide

Structural Information

Molecular Formula
C11H12ClN5OS
SMILES
CC1=C(C=CC=C1Cl)NC(=O)CSC2=NN=CN2N
InChI
InChI=1S/C11H12ClN5OS/c1-7-8(12)3-2-4-9(7)15-10(18)5-19-11-16-14-6-17(11)13/h2-4,6H,5,13H2,1H3,(H,15,18)
InChIKey
AIPGPHKWXJVJGB-UHFFFAOYSA-N
Compound name
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

297.0451 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.05238 164.2
[M+Na]+ 320.03432 174.1
[M-H]- 296.03782 167.6
[M+NH4]+ 315.07892 178.3
[M+K]+ 336.00826 168.1
[M+H-H2O]+ 280.04236 156.1
[M+HCOO]- 342.04330 177.5
[M+CH3COO]- 356.05895 202.6
[M+Na-2H]- 318.01977 164.6
[M]+ 297.04455 167.4
[M]- 297.04565 167.4
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.