CID 114517672

Methyl 6-bromo-1-oxo-1,2-dihydroisoquinoline-3-carboxylate

Structural Information

Molecular Formula

C₁₁H₈BrNO₃

SMILES

COC(=O)C1=CC2=C(C=CC(=C2)Br)C(=O)N1

InChI

InChI=1S/C11H8BrNO3/c1-16-11(15)9-5-6-4-7(12)2-3-8(6)10(14)13-9/h2-5H,1H3,(H,13,14)

InChIKey

JAVFZBROVFFBFR-UHFFFAOYSA-N

Compound name

methyl 6-bromo-1-oxo-2H-isoquinoline-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 280.96875 Da
Monoisotopic Mass: 2.1
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]+	281.976026	148.9
[M+Na]+	303.957968	161.9
[M-H]-	279.961474	154.2
[M+NH4]+	299.002573	168.0
[M+K]+	319.931908	150.3
[M+H-H2O]+	263.966010	148.7
[M+HCOO]-	325.966951	167.5
[M+CH3COO]-	339.982601	192.9
[M+Na-2H]-	301.943416	156.5
[M]+	280.96820142	168.9
[M]-	280.96929858	168.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.