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]+ 229.10053 147.6
[M+Na]+ 251.08247 156.8
[M-H]- 227.08597 147.9
[M+NH4]+ 246.12707 165.7
[M+K]+ 267.05641 154.1
[M+H-H2O]+ 211.09051 142.1
[M+HCOO]- 273.09145 160.7
[M+CH3COO]- 287.10710 187.6
[M+Na-2H]- 249.06792 149.1
[M]+ 228.09270 150.9
[M]- 228.09380 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.