CID 4962669

3-[4,6-dimethyl-2-(methylsulfanyl)pyrimidin-5-yl]propanoic acid

Structural Information

Molecular Formula
C10H14N2O2S
SMILES
CC1=C(C(=NC(=N1)SC)C)CCC(=O)O
InChI
InChI=1S/C10H14N2O2S/c1-6-8(4-5-9(13)14)7(2)12-10(11-6)15-3/h4-5H2,1-3H3,(H,13,14)
InChIKey
KVVJWSSSKDKJHV-UHFFFAOYSA-N
Compound name
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

226.0776 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.08488 151.2
[M+Na]+ 249.06682 163.2
[M+NH4]+ 244.11142 158.0
[M+K]+ 265.04076 155.9
[M-H]- 225.07032 151.2
[M+Na-2H]- 247.05227 155.1
[M]+ 226.07705 153.3
[M]- 226.07815 153.3
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

No patent data available for this compound.