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]+ 233.092076 149.1
[M+Na]+ 255.074018 158.2
[M-H]- 231.077524 149.8
[M+NH4]+ 250.118623 164.7
[M+K]+ 271.047958 154.4
[M+H-H2O]+ 215.082060 141.4
[M+HCOO]- 277.083001 168.4
[M+CH3COO]- 291.098651 188.4
[M+Na-2H]- 253.059466 156.0
[M]+ 232.08425142 151.1
[M]- 232.08534858 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.