CID 135434741

5,6-dihydroxy-2-[2-(hydroxymethyl)(3-thienyl)]pyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C10H8N2O5S
SMILES
C1=CSC(=C1C2=NC(=C(C(=O)N2)O)C(=O)O)CO
InChI
InChI=1S/C10H8N2O5S/c13-3-5-4(1-2-18-5)8-11-6(10(16)17)7(14)9(15)12-8/h1-2,13-14H,3H2,(H,16,17)(H,11,12,15)
InChIKey
OSMPAJKCTSRQNI-UHFFFAOYSA-N
Compound name
5-hydroxy-2-[2-(hydroxymethyl)thiophen-3-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

268.01538 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.02266 154.7
[M+Na]+ 291.00460 164.4
[M-H]- 267.00810 155.0
[M+NH4]+ 286.04920 168.2
[M+K]+ 306.97854 159.2
[M+H-H2O]+ 251.01264 148.5
[M+HCOO]- 313.01358 167.7
[M+CH3COO]- 327.02923 184.3
[M+Na-2H]- 288.99005 153.9
[M]+ 268.01483 155.8
[M]- 268.01593 155.8
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.