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]+ 322.077526 171.2
[M+Na]+ 344.059468 181.0
[M-H]- 320.062974 175.9
[M+NH4]+ 339.104073 184.6
[M+K]+ 360.033408 174.3
[M+H-H2O]+ 304.067510 163.2
[M+HCOO]- 366.068451 183.2
[M+CH3COO]- 380.084101 208.5
[M+Na-2H]- 342.044916 172.0
[M]+ 321.06970142 176.6
[M]- 321.07079858 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.