CID 135434365

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

Structural Information

Molecular Formula
C18H13ClN2O5
SMILES
C1=CC(=CC(=C1)OCC2=CC=C(C=C2)Cl)C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C18H13ClN2O5/c19-12-6-4-10(5-7-12)9-26-13-3-1-2-11(8-13)16-20-14(18(24)25)15(22)17(23)21-16/h1-8,22H,9H2,(H,24,25)(H,20,21,23)
InChIKey
IHJDUALZQFPBTD-UHFFFAOYSA-N
Compound name
2-[3-[(4-chlorophenyl)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

372.0513 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.05858 180.6
[M+Na]+ 395.04052 190.1
[M-H]- 371.04402 184.8
[M+NH4]+ 390.08512 188.5
[M+K]+ 411.01446 183.2
[M+H-H2O]+ 355.04856 171.3
[M+HCOO]- 417.04950 193.3
[M+CH3COO]- 431.06515 208.2
[M+Na-2H]- 393.02597 182.8
[M]+ 372.05075 183.3
[M]- 372.05185 183.3
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.