CID 135434339

5,6-dihydroxy-2-[3-(2-thienylsulfonylmethyl)phenyl]pyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C16H12N2O6S2
SMILES
C1=CC(=CC(=C1)C2=NC(=C(C(=O)N2)O)C(=O)O)CS(=O)(=O)C3=CC=CS3
InChI
InChI=1S/C16H12N2O6S2/c19-13-12(16(21)22)17-14(18-15(13)20)10-4-1-3-9(7-10)8-26(23,24)11-5-2-6-25-11/h1-7,19H,8H2,(H,21,22)(H,17,18,20)
InChIKey
FMRLDFIKGSEMPD-UHFFFAOYSA-N
Compound name
5-hydroxy-6-oxo-2-[3-(thiophen-2-ylsulfonylmethyl)phenyl]-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

392.01367 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.02095 186.3
[M+Na]+ 415.00289 195.3
[M-H]- 391.00639 190.5
[M+NH4]+ 410.04749 195.0
[M+K]+ 430.97683 188.2
[M+H-H2O]+ 375.01093 179.7
[M+HCOO]- 437.01187 194.2
[M+CH3COO]- 451.02752 206.4
[M+Na-2H]- 412.98834 186.1
[M]+ 392.01312 189.2
[M]- 392.01422 189.2
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.