CID 135434367

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

Structural Information

Molecular Formula
C16H11ClN2O5S
SMILES
C1=CC(=CC(=C1)OCC2=CC=C(S2)Cl)C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C16H11ClN2O5S/c17-11-5-4-10(25-11)7-24-9-3-1-2-8(6-9)14-18-12(16(22)23)13(20)15(21)19-14/h1-6,20H,7H2,(H,22,23)(H,18,19,21)
InChIKey
QTXLOXMSTCXGOW-UHFFFAOYSA-N
Compound name
2-[3-[(5-chlorothiophen-2-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

378.00772 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.01500 179.8
[M+Na]+ 400.99694 190.1
[M-H]- 377.00044 184.9
[M+NH4]+ 396.04154 190.3
[M+K]+ 416.97088 183.1
[M+H-H2O]+ 361.00498 172.9
[M+HCOO]- 423.00592 189.4
[M+CH3COO]- 437.02157 205.5
[M+Na-2H]- 398.98239 178.3
[M]+ 378.00717 185.0
[M]- 378.00827 185.0
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.