CID 51060086

882865-36-3

Structural Information

Molecular Formula
C7H8N2O3S
SMILES
CC1=CN=C(NC1=O)SCC(=O)O
InChI
InChI=1S/C7H8N2O3S/c1-4-2-8-7(9-6(4)12)13-3-5(10)11/h2H,3H2,1H3,(H,10,11)(H,8,9,12)
InChIKey
IHRZZRVRGSSKSK-UHFFFAOYSA-N
Compound name
2-[(5-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
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]+ 201.03284 138.7
[M+Na]+ 223.01478 148.1
[M-H]- 199.01828 137.6
[M+NH4]+ 218.05938 154.6
[M+K]+ 238.98872 144.1
[M+H-H2O]+ 183.02282 132.4
[M+HCOO]- 245.02376 153.0
[M+CH3COO]- 259.03941 177.0
[M+Na-2H]- 221.00023 141.1
[M]+ 200.02501 140.2
[M]- 200.02611 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.