CID 808918

312266-80-1

Structural Information

Molecular Formula
C15H16ClN3OS
SMILES
CC1=C(C=C(C=C1)NC(=O)CSC2=NC(=CC(=N2)C)C)Cl
InChI
InChI=1S/C15H16ClN3OS/c1-9-4-5-12(7-13(9)16)19-14(20)8-21-15-17-10(2)6-11(3)18-15/h4-7H,8H2,1-3H3,(H,19,20)
InChIKey
IDNKCWSLVCWDMZ-UHFFFAOYSA-N
Compound name
N-(3-chloro-4-methylphenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

321.07025 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.07753 171.2
[M+Na]+ 344.05947 181.0
[M-H]- 320.06297 175.9
[M+NH4]+ 339.10407 184.6
[M+K]+ 360.03341 174.3
[M+H-H2O]+ 304.06751 163.2
[M+HCOO]- 366.06845 183.2
[M+CH3COO]- 380.08410 208.5
[M+Na-2H]- 342.04492 172.0
[M]+ 321.06970 176.6
[M]- 321.07080 176.6
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.