CID 135434351

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

Structural Information

Molecular Formula
C15H13N3O5
SMILES
C1=CC(=CC(=C1)OCCCC#N)C2=NC(=C(C(=O)N2)O)C(=O)O
InChI
InChI=1S/C15H13N3O5/c16-6-1-2-7-23-10-5-3-4-9(8-10)13-17-11(15(21)22)12(19)14(20)18-13/h3-5,8,19H,1-2,7H2,(H,21,22)(H,17,18,20)
InChIKey
MEMRKCCEXKZGEB-UHFFFAOYSA-N
Compound name
2-[3-(3-cyanopropoxy)phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.0855 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.09278 171.1
[M+Na]+ 338.07472 180.4
[M-H]- 314.07822 170.4
[M+NH4]+ 333.11932 179.2
[M+K]+ 354.04866 175.4
[M+H-H2O]+ 298.08276 155.8
[M+HCOO]- 360.08370 184.7
[M+CH3COO]- 374.09935 209.6
[M+Na-2H]- 336.06017 172.6
[M]+ 315.08495 166.7
[M]- 315.08605 166.7
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.