CID 135402809

6-(3-methylbenzyl)-2-(methylsulfanyl)pyrimidin-4-ol

Structural Information

Molecular Formula
C13H14N2OS
SMILES
CC1=CC(=CC=C1)CC2=CC(=O)NC(=N2)SC
InChI
InChI=1S/C13H14N2OS/c1-9-4-3-5-10(6-9)7-11-8-12(16)15-13(14-11)17-2/h3-6,8H,7H2,1-2H3,(H,14,15,16)
InChIKey
KRJUDOJQJGTRAG-UHFFFAOYSA-N
Compound name
4-[(3-methylphenyl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

246.08269 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.08997 153.1
[M+Na]+ 269.07191 163.3
[M-H]- 245.07541 156.6
[M+NH4]+ 264.11651 168.2
[M+K]+ 285.04585 157.1
[M+H-H2O]+ 229.07995 145.3
[M+HCOO]- 291.08089 169.1
[M+CH3COO]- 305.09654 190.2
[M+Na-2H]- 267.05736 156.0
[M]+ 246.08214 155.1
[M]- 246.08324 155.1
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.