CID 126455209

Methyl 4-bromoisoquinoline-7-carboxylate

Structural Information

Molecular Formula

C₁₁H₈BrNO₂

SMILES

COC(=O)C1=CC2=CN=CC(=C2C=C1)Br

InChI

InChI=1S/C11H8BrNO2/c1-15-11(14)7-2-3-9-8(4-7)5-13-6-10(9)12/h2-6H,1H3

InChIKey

NKPFPFQGYSIGMW-UHFFFAOYSA-N

Compound name

methyl 4-bromoisoquinoline-7-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 20
Patents: 264.97385 Da
Monoisotopic Mass: 2.6
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]+	265.98113	145.5
[M+Na]+	287.96307	150.5
[M+NH4]+	283.00767	150.5
[M+K]+	303.93701	150.0
[M-H]-	263.96657	146.2
[M+Na-2H]-	285.94852	149.6
[M]+	264.97330	145.3
[M]-	264.97440	145.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe