CID 135399151

98276-91-6

Structural Information

Molecular Formula
C7H8N2O3S
SMILES
CC1=CC(=O)NC(=N1)SCC(=O)O
InChI
InChI=1S/C7H8N2O3S/c1-4-2-5(10)9-7(8-4)13-3-6(11)12/h2H,3H2,1H3,(H,11,12)(H,8,9,10)
InChIKey
LVGJFVUANDOIKJ-UHFFFAOYSA-N
Compound name
2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

200.02556 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.032836 138.7
[M+Na]+ 223.014778 148.1
[M-H]- 199.018284 137.6
[M+NH4]+ 218.059383 154.6
[M+K]+ 238.988718 144.1
[M+H-H2O]+ 183.022820 132.4
[M+HCOO]- 245.023761 153.0
[M+CH3COO]- 259.039411 177.0
[M+Na-2H]- 221.000226 141.1
[M]+ 200.02501142 140.2
[M]- 200.02610858 140.2
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.