CID 135600427

2-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]benzoic acid

Structural Information

Molecular Formula
C16H12N2O3
SMILES
C1=CC=C(C(=C1)CC2=NC3=CC=CC=C3C(=O)N2)C(=O)O
InChI
InChI=1S/C16H12N2O3/c19-15-12-7-3-4-8-13(12)17-14(18-15)9-10-5-1-2-6-11(10)16(20)21/h1-8H,9H2,(H,20,21)(H,17,18,19)
InChIKey
HYGGQEMOVYEUKG-UHFFFAOYSA-N
Compound name
2-[(4-oxo-3H-quinazolin-2-yl)methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

280.08478 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.092056 162.4
[M+Na]+ 303.073998 171.3
[M-H]- 279.077504 165.1
[M+NH4]+ 298.118603 174.9
[M+K]+ 319.047938 165.2
[M+H-H2O]+ 263.082040 153.4
[M+HCOO]- 325.082981 180.0
[M+CH3COO]- 339.098631 173.0
[M+Na-2H]- 301.059446 168.4
[M]+ 280.08423142 161.6
[M]- 280.08532858 161.6
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.