CID 650896

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

Structural Information

Molecular Formula
C11H10N2O3
SMILES
C1=CC=C2C(=C1)C(=O)N(C=N2)CCC(=O)O
InChI
InChI=1S/C11H10N2O3/c14-10(15)5-6-13-7-12-9-4-2-1-3-8(9)11(13)16/h1-4,7H,5-6H2,(H,14,15)
InChIKey
AMEGJBZWDKOWDQ-UHFFFAOYSA-N
Compound name
3-(4-oxoquinazolin-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

13
References

0
Patents

218.06914 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.07642 144.5
[M+Na]+ 241.05836 154.0
[M-H]- 217.06186 145.4
[M+NH4]+ 236.10296 160.7
[M+K]+ 257.03230 150.5
[M+H-H2O]+ 201.06640 136.9
[M+HCOO]- 263.06734 164.1
[M+CH3COO]- 277.08299 185.4
[M+Na-2H]- 239.04381 151.9
[M]+ 218.06859 146.1
[M]- 218.06969 146.1
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

patents stripe