CID 135403494

66902-63-4

Structural Information

Molecular Formula
C6H7N3O3S
SMILES
C1=C(N=C(NC1=O)SCC(=O)O)N
InChI
InChI=1S/C6H7N3O3S/c7-3-1-4(10)9-6(8-3)13-2-5(11)12/h1H,2H2,(H,11,12)(H3,7,8,9,10)
InChIKey
JIGSQJLRVOGEGH-UHFFFAOYSA-N
Compound name
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

201.02081 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.02809 138.7
[M+Na]+ 224.01003 147.5
[M-H]- 200.01353 137.2
[M+NH4]+ 219.05463 153.8
[M+K]+ 239.98397 143.3
[M+H-H2O]+ 184.01807 132.1
[M+HCOO]- 246.01901 153.6
[M+CH3COO]- 260.03466 178.6
[M+Na-2H]- 221.99548 141.1
[M]+ 201.02026 138.0
[M]- 201.02136 138.0
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.