CID 39600188

1094550-51-2

Structural Information

Molecular Formula
C12H11BrN2O3
SMILES
COC(=O)CCN1C=NC2=C(C1=O)C=C(C=C2)Br
InChI
InChI=1S/C12H11BrN2O3/c1-18-11(16)4-5-15-7-14-10-3-2-8(13)6-9(10)12(15)17/h2-3,6-7H,4-5H2,1H3
InChIKey
PRPYEJQPPVEXBJ-UHFFFAOYSA-N
Compound name
methyl 3-(6-bromo-4-oxoquinazolin-3-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.9953 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.00258 156.0
[M+Na]+ 332.98452 168.9
[M-H]- 308.98802 161.0
[M+NH4]+ 328.02912 173.3
[M+K]+ 348.95846 157.8
[M+H-H2O]+ 292.99256 154.6
[M+HCOO]- 354.99350 174.4
[M+CH3COO]- 369.00915 200.6
[M+Na-2H]- 330.96997 163.7
[M]+ 309.99475 178.5
[M]- 309.99585 178.5
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.