CID 22337565

Methyl 2-(isoquinolin-5-yl)acetate

Structural Information

Molecular Formula

C₁₂H₁₁NO₂

SMILES

COC(=O)CC1=CC=CC2=C1C=CN=C2

InChI

InChI=1S/C12H11NO2/c1-15-12(14)7-9-3-2-4-10-8-13-6-5-11(9)10/h2-6,8H,7H2,1H3

InChIKey

SVFDHVXOUIKKJP-UHFFFAOYSA-N

Compound name

methyl 2-isoquinolin-5-ylacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 33
Patents: 201.07898 Da
Monoisotopic Mass: 1.9
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]+	202.08626	142.3
[M+Na]+	224.06820	156.7
[M+NH4]+	219.11280	151.1
[M+K]+	240.04214	149.5
[M-H]-	200.07170	144.6
[M+Na-2H]-	222.05365	149.9
[M]+	201.07843	145.0
[M]-	201.07953	145.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe