CID 1133619

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

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
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 149.1
[M+Na]+ 255.07402 158.2
[M-H]- 231.07752 149.8
[M+NH4]+ 250.11862 164.7
[M+K]+ 271.04796 154.4
[M+H-H2O]+ 215.08206 141.4
[M+HCOO]- 277.08300 168.4
[M+CH3COO]- 291.09865 188.4
[M+Na-2H]- 253.05947 156.0
[M]+ 232.08425 151.1
[M]- 232.08535 151.1
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

No patent data available for this compound.