CID 135433415

391680-79-8

Structural Information

Molecular Formula
C9H6N2O4S
SMILES
C1=CSC(=C1)C2=NC(=C(C(=O)N2)O)C(=O)O
InChI
InChI=1S/C9H6N2O4S/c12-6-5(9(14)15)10-7(11-8(6)13)4-2-1-3-16-4/h1-3,12H,(H,14,15)(H,10,11,13)
InChIKey
SSOGKSFNCMYOPA-UHFFFAOYSA-N
Compound name
5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

11
Patents

238.00482 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.01210 147.3
[M+Na]+ 260.99404 157.6
[M-H]- 236.99754 149.0
[M+NH4]+ 256.03864 162.7
[M+K]+ 276.96798 152.7
[M+H-H2O]+ 221.00208 141.1
[M+HCOO]- 283.00302 162.1
[M+CH3COO]- 297.01867 179.9
[M+Na-2H]- 258.97949 147.9
[M]+ 238.00427 148.1
[M]- 238.00537 148.1
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

patents stripe