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]+ 311.002576 157.5
[M+Na]+ 332.984518 169.3
[M-H]- 308.988024 159.7
[M+NH4]+ 328.029123 173.3
[M+K]+ 348.958458 156.5
[M+H-H2O]+ 292.992560 156.4
[M+HCOO]- 354.993501 172.9
[M+CH3COO]- 369.009151 196.7
[M+Na-2H]- 330.969966 164.1
[M]+ 309.99475142 176.5
[M]- 309.99584858 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.