CID 864849

N-(2-chlorophenyl)-2-[(4,5-dimethyl-4h-1,2,4-triazol-3-yl)sulfanyl]acetamide

Structural Information

Molecular Formula
C12H13ClN4OS
SMILES
CC1=NN=C(N1C)SCC(=O)NC2=CC=CC=C2Cl
InChI
InChI=1S/C12H13ClN4OS/c1-8-15-16-12(17(8)2)19-7-11(18)14-10-6-4-3-5-9(10)13/h3-6H,7H2,1-2H3,(H,14,18)
InChIKey
HFSZHWSWDWZYMU-UHFFFAOYSA-N
Compound name
N-(2-chlorophenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

296.04987 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.05715 164.7
[M+Na]+ 319.03909 175.1
[M-H]- 295.04259 168.5
[M+NH4]+ 314.08369 179.5
[M+K]+ 335.01303 169.3
[M+H-H2O]+ 279.04713 156.7
[M+HCOO]- 341.04807 177.3
[M+CH3COO]- 355.06372 201.1
[M+Na-2H]- 317.02454 164.8
[M]+ 296.04932 170.0
[M]- 296.05042 170.0
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.