CID 135406772

4-(4-oxo-3,4-dihydroquinazolin-2-yl)butanoic acid

Structural Information

Molecular Formula
C12H12N2O3
SMILES
C1=CC=C2C(=C1)C(=O)NC(=N2)CCCC(=O)O
InChI
InChI=1S/C12H12N2O3/c15-11(16)7-3-6-10-13-9-5-2-1-4-8(9)12(17)14-10/h1-2,4-5H,3,6-7H2,(H,15,16)(H,13,14,17)
InChIKey
IWUFDMAFCDCNMQ-UHFFFAOYSA-N
Compound name
4-(4-oxo-3H-quinazolin-2-yl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

27
Patents

232.0848 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.09208 149.7
[M+Na]+ 255.07402 158.3
[M-H]- 231.07752 149.0
[M+NH4]+ 250.11862 164.5
[M+K]+ 271.04796 153.7
[M+H-H2O]+ 215.08206 142.2
[M+HCOO]- 277.08300 167.4
[M+CH3COO]- 291.09865 185.9
[M+Na-2H]- 253.05947 156.1
[M]+ 232.08425 149.8
[M]- 232.08535 149.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe