CID 12853557

R1bkg0nnan

Structural Information

Molecular Formula
C9H14N2O2S
SMILES
CC1=CC(N=C(N1)SCC(=O)O)(C)C
InChI
InChI=1S/C9H14N2O2S/c1-6-4-9(2,3)11-8(10-6)14-5-7(12)13/h4H,5H2,1-3H3,(H,10,11)(H,12,13)
InChIKey
RUELTBJTECAOBD-UHFFFAOYSA-N
Compound name
2-[(4,4,6-trimethyl-1H-pyrimidin-2-yl)sulfanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

214.0776 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.08488 145.0
[M+Na]+ 237.06682 153.3
[M-H]- 213.07032 143.6
[M+NH4]+ 232.11142 162.6
[M+K]+ 253.04076 149.8
[M+H-H2O]+ 197.07486 139.6
[M+HCOO]- 259.07580 156.9
[M+CH3COO]- 273.09145 180.9
[M+Na-2H]- 235.05227 147.1
[M]+ 214.07705 145.6
[M]- 214.07815 145.6
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.