CID 2060436

473587-10-9

Structural Information

Molecular Formula
C12H13ClN4OS
SMILES
CC1=C(C=C(C=C1)NC(=O)CSC2=NN=CN2C)Cl
InChI
InChI=1S/C12H13ClN4OS/c1-8-3-4-9(5-10(8)13)15-11(18)6-19-12-16-14-7-17(12)2/h3-5,7H,6H2,1-2H3,(H,15,18)
InChIKey
HASRAUPQOBYOOI-UHFFFAOYSA-N
Compound name
N-(3-chloro-4-methylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.