CID 3013040

Chembl181490

Structural Information

Molecular Formula
C9H6N2O3S
SMILES
C1=CSC(=C1)C2=NC=C(C(=N2)C(=O)O)O
InChI
InChI=1S/C9H6N2O3S/c12-5-4-10-8(6-2-1-3-15-6)11-7(5)9(13)14/h1-4,12H,(H,13,14)
InChIKey
IQXZATQXBCZDIZ-UHFFFAOYSA-N
Compound name
5-hydroxy-2-thiophen-2-ylpyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

222.00992 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.01720 144.2
[M+Na]+ 244.99914 154.1
[M-H]- 221.00264 146.9
[M+NH4]+ 240.04374 160.9
[M+K]+ 260.97308 150.2
[M+H-H2O]+ 205.00718 137.6
[M+HCOO]- 267.00812 160.3
[M+CH3COO]- 281.02377 179.5
[M+Na-2H]- 242.98459 145.8
[M]+ 222.00937 145.8
[M]- 222.01047 145.8
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.