CID 3056047

2-methylthio-4,6,6-trimethyl-3,6-dihydro-3-pyrimidineacetic acid hydriodide

Structural Information

Molecular Formula
C10H16N2O2S
SMILES
CC1=CC(N=C(N1CC(=O)O)SC)(C)C
InChI
InChI=1S/C10H16N2O2S/c1-7-5-10(2,3)11-9(15-4)12(7)6-8(13)14/h5H,6H2,1-4H3,(H,13,14)
InChIKey
BZZBWRPZXRPUNN-UHFFFAOYSA-N
Compound name
2-(4,4,6-trimethyl-2-methylsulfanylpyrimidin-1-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

228.09325 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.100526 147.6
[M+Na]+ 251.082468 156.8
[M-H]- 227.085974 147.9
[M+NH4]+ 246.127073 165.7
[M+K]+ 267.056408 154.1
[M+H-H2O]+ 211.090510 142.1
[M+HCOO]- 273.091451 160.7
[M+CH3COO]- 287.107101 187.6
[M+Na-2H]- 249.067916 149.1
[M]+ 228.09270142 150.9
[M]- 228.09379858 150.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.