CID 135726666

4-(6-bromo-4-oxo-3,4-dihydroquinazolin-2-yl)butanoic acid

Structural Information

Molecular Formula
C12H11BrN2O3
SMILES
C1=CC2=C(C=C1Br)C(=O)NC(=N2)CCCC(=O)O
InChI
InChI=1S/C12H11BrN2O3/c13-7-4-5-9-8(6-7)12(18)15-10(14-9)2-1-3-11(16)17/h4-6H,1-3H2,(H,16,17)(H,14,15,18)
InChIKey
IIXLTMLFOFDVSV-UHFFFAOYSA-N
Compound name
4-(6-bromo-4-oxo-3H-quinazolin-2-yl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.9953 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.00258 157.5
[M+Na]+ 332.98452 169.3
[M-H]- 308.98802 159.7
[M+NH4]+ 328.02912 173.3
[M+K]+ 348.95846 156.5
[M+H-H2O]+ 292.99256 156.4
[M+HCOO]- 354.99350 172.9
[M+CH3COO]- 369.00915 196.7
[M+Na-2H]- 330.96997 164.1
[M]+ 309.99475 176.5
[M]- 309.99585 176.5
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.