CID 82572265

Methyl 4-bromoisoquinoline-1-carboxylate

Structural Information

Molecular Formula

C₁₁H₈BrNO₂

SMILES

COC(=O)C1=NC=C(C2=CC=CC=C21)Br

InChI

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

InChIKey

KNFXYFNXGJHAEI-UHFFFAOYSA-N

Compound name

methyl 4-bromoisoquinoline-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 264.97385 Da
Monoisotopic Mass: 3.0
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]+	265.981126	147.1
[M+Na]+	287.963068	159.6
[M-H]-	263.966574	153.4
[M+NH4]+	283.007673	167.4
[M+K]+	303.937008	149.0
[M+H-H2O]+	247.971110	146.7
[M+HCOO]-	309.972051	166.8
[M+CH3COO]-	323.987701	192.9
[M+Na-2H]-	285.948516	155.8
[M]+	264.97330142	167.8
[M]-	264.97439858	167.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe