CID 3005189

Nsc681430

Structural Information

Molecular Formula
C5H5N3O3S
SMILES
C1(=C(NC(=O)NC1=S)C(=O)O)N
InChI
InChI=1S/C5H5N3O3S/c6-1-2(4(9)10)7-5(11)8-3(1)12/h6H2,(H,9,10)(H2,7,8,11,12)
InChIKey
MISAIYIETZIGKR-UHFFFAOYSA-N
Compound name
5-amino-2-oxo-4-sulfanylidene-1H-pyrimidine-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

187.00516 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.01244 134.8
[M+Na]+ 209.99438 144.8
[M-H]- 185.99788 132.4
[M+NH4]+ 205.03898 150.0
[M+K]+ 225.96832 139.2
[M+H-H2O]+ 170.00242 128.9
[M+HCOO]- 232.00336 148.6
[M+CH3COO]- 246.01901 173.9
[M+Na-2H]- 207.97983 136.3
[M]+ 187.00461 131.7
[M]- 187.00571 131.7
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.