CID 135434299

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

Structural Information

Molecular Formula
C17H12N2O7S
SMILES
C1=CC(=CC(=C1)OCC2=C(SC=C2)C(=O)O)C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C17H12N2O7S/c20-12-11(16(22)23)18-14(19-15(12)21)8-2-1-3-10(6-8)26-7-9-4-5-27-13(9)17(24)25/h1-6,20H,7H2,(H,22,23)(H,24,25)(H,18,19,21)
InChIKey
YKCMNOAHBRLWQD-UHFFFAOYSA-N
Compound name
2-[3-[(2-carboxythiophen-3-yl)methoxy]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

388.03653 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.04381 183.7
[M+Na]+ 411.02575 191.5
[M-H]- 387.02925 187.2
[M+NH4]+ 406.07035 191.5
[M+K]+ 426.99969 186.3
[M+H-H2O]+ 371.03379 176.0
[M+HCOO]- 433.03473 195.4
[M+CH3COO]- 447.05038 207.8
[M+Na-2H]- 409.01120 181.3
[M]+ 388.03598 186.7
[M]- 388.03708 186.7
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.