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 148.2
[M+Na]+ 249.06682 157.5
[M-H]- 225.07032 148.5
[M+NH4]+ 244.11142 164.3
[M+K]+ 265.04076 154.0
[M+H-H2O]+ 209.07486 141.5
[M+HCOO]- 271.07580 162.6
[M+CH3COO]- 285.09145 188.4
[M+Na-2H]- 247.05227 148.9
[M]+ 226.07705 152.4
[M]- 226.07815 152.4
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.