CID 598396

88768-47-2

Structural Information

Molecular Formula
C8H10N2O3S
SMILES
CC1=CC(=NC(=N1)SCC(=O)O)OC
InChI
InChI=1S/C8H10N2O3S/c1-5-3-6(13-2)10-8(9-5)14-4-7(11)12/h3H,4H2,1-2H3,(H,11,12)
InChIKey
VJWTZMALUAVWFP-UHFFFAOYSA-N
Compound name
2-(4-methoxy-6-methylpyrimidin-2-yl)sulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

214.04121 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.048486 142.9
[M+Na]+ 237.030428 152.1
[M-H]- 213.033934 143.2
[M+NH4]+ 232.075033 159.1
[M+K]+ 253.004368 149.5
[M+H-H2O]+ 197.038470 136.1
[M+HCOO]- 259.039411 158.3
[M+CH3COO]- 273.055061 183.3
[M+Na-2H]- 235.015876 145.4
[M]+ 214.04066142 147.5
[M]- 214.04175858 147.5
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.