CID 723503

4,6-dimethyl-2-(phenylthio)pyrimidine

Structural Information

Molecular Formula
C12H12N2S
SMILES
CC1=CC(=NC(=N1)SC2=CC=CC=C2)C
InChI
InChI=1S/C12H12N2S/c1-9-8-10(2)14-12(13-9)15-11-6-4-3-5-7-11/h3-8H,1-2H3
InChIKey
IARGOCVSIPNAQQ-UHFFFAOYSA-N
Compound name
4,6-dimethyl-2-phenylsulfanylpyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

12
Patents

216.07211 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.07939 145.0
[M+Na]+ 239.06133 155.1
[M-H]- 215.06483 149.7
[M+NH4]+ 234.10593 161.9
[M+K]+ 255.03527 150.2
[M+H-H2O]+ 199.06937 137.1
[M+HCOO]- 261.07031 162.4
[M+CH3COO]- 275.08596 158.0
[M+Na-2H]- 237.04678 149.6
[M]+ 216.07156 147.3
[M]- 216.07266 147.3
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.