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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	311.002576	156.0
[M+Na]+	332.984518	168.9
[M-H]-	308.988024	161.0
[M+NH4]+	328.029123	173.3
[M+K]+	348.958458	157.8
[M+H-H2O]+	292.992560	154.6
[M+HCOO]-	354.993501	174.4
[M+CH3COO]-	369.009151	200.6
[M+Na-2H]-	330.969966	163.7
[M]+	309.99475142	178.5
[M]-	309.99584858	178.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.