CID 41645

Isoquinolinium, methoxycarbonylmethyl-, bromide

Structural Information

Molecular Formula

C₁₂H₁₁NO₂

SMILES

COC(=O)CC1=NC=CC2=CC=CC=C21

InChI

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

InChIKey

OGVLKYKVZIKHLK-UHFFFAOYSA-N

Compound name

methyl 2-isoquinolin-1-ylacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
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

literature stripe

Patent stripe

patents stripe