CID 135708802

4-oxo-3,4-dihydroquinazoline-5-carboxylic acid

Structural Information

Molecular Formula
C9H6N2O3
SMILES
C1=CC(=C2C(=C1)N=CNC2=O)C(=O)O
InChI
InChI=1S/C9H6N2O3/c12-8-7-5(9(13)14)2-1-3-6(7)10-4-11-8/h1-4H,(H,13,14)(H,10,11,12)
InChIKey
PYDJYFCOBRLDMO-UHFFFAOYSA-N
Compound name
4-oxo-3H-quinazoline-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

190.03784 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.045116 135.9
[M+Na]+ 213.027058 145.9
[M-H]- 189.030564 135.8
[M+NH4]+ 208.071663 152.5
[M+K]+ 229.000998 142.0
[M+H-H2O]+ 173.035100 129.1
[M+HCOO]- 235.036041 154.7
[M+CH3COO]- 249.051691 176.9
[M+Na-2H]- 211.012506 143.9
[M]+ 190.03729142 135.0
[M]- 190.03838858 135.0
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

patents stripe