CID 13442405

102118-19-4

Structural Information

Molecular Formula
C11H9BrN2O3
SMILES
C1=CC2=C(C=C1Br)C(=O)N(C=N2)CCC(=O)O
InChI
InChI=1S/C11H9BrN2O3/c12-7-1-2-9-8(5-7)11(17)14(6-13-9)4-3-10(15)16/h1-2,5-6H,3-4H2,(H,15,16)
InChIKey
AEZBMKGUVYPCAR-UHFFFAOYSA-N
Compound name
3-(6-bromo-4-oxoquinazolin-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

295.97964 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.98692 152.0
[M+Na]+ 318.96886 164.8
[M-H]- 294.97236 155.8
[M+NH4]+ 314.01346 169.1
[M+K]+ 334.94280 153.1
[M+H-H2O]+ 278.97690 151.0
[M+HCOO]- 340.97784 169.3
[M+CH3COO]- 354.99349 196.2
[M+Na-2H]- 316.95431 159.7
[M]+ 295.97909 172.5
[M]- 295.98019 172.5
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.