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

11
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

literature stripe

Patent stripe

patents stripe