CID 3143126

Mls001211853

Structural Information

Molecular Formula
C13H15ClN4OS
SMILES
CCN1C(=NN=C1SCC(=O)NC2=CC=CC=C2Cl)C
InChI
InChI=1S/C13H15ClN4OS/c1-3-18-9(2)16-17-13(18)20-8-12(19)15-11-7-5-4-6-10(11)14/h4-7H,3,8H2,1-2H3,(H,15,19)
InChIKey
XLSBZWQSFKHINW-UHFFFAOYSA-N
Compound name
N-(2-chlorophenyl)-2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

0
Patents

310.06552 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.07280 169.0
[M+Na]+ 333.05474 179.0
[M-H]- 309.05824 172.6
[M+NH4]+ 328.09934 183.2
[M+K]+ 349.02868 173.0
[M+H-H2O]+ 293.06278 160.8
[M+HCOO]- 355.06372 181.2
[M+CH3COO]- 369.07937 204.0
[M+Na-2H]- 331.04019 168.6
[M]+ 310.06497 174.6
[M]- 310.06607 174.6
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.