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]+ 227.084876 148.2
[M+Na]+ 249.066818 157.5
[M-H]- 225.070324 148.5
[M+NH4]+ 244.111423 164.3
[M+K]+ 265.040758 154.0
[M+H-H2O]+ 209.074860 141.5
[M+HCOO]- 271.075801 162.6
[M+CH3COO]- 285.091451 188.4
[M+Na-2H]- 247.052266 148.9
[M]+ 226.07705142 152.4
[M]- 226.07814858 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.