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]+ 281.09206 162.4
[M+Na]+ 303.07400 171.3
[M-H]- 279.07750 165.1
[M+NH4]+ 298.11860 174.9
[M+K]+ 319.04794 165.2
[M+H-H2O]+ 263.08204 153.4
[M+HCOO]- 325.08298 180.0
[M+CH3COO]- 339.09863 173.0
[M+Na-2H]- 301.05945 168.4
[M]+ 280.08423 161.6
[M]- 280.08533 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.