CID 104395

Isoquinolinium, 2-(2-propenyl)-, bromide

Structural Information

Molecular Formula

C₁₂H₁₂N

SMILES

C=CC[N+]1=CC2=CC=CC=C2C=C1

InChI

InChI=1S/C12H12N/c1-2-8-13-9-7-11-5-3-4-6-12(11)10-13/h2-7,9-10H,1,8H2/q+1

InChIKey

KAPPLEXYONHRQZ-UHFFFAOYSA-N

Compound name

2-prop-2-enylisoquinolin-2-ium

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 3646
Patents: 170.09697 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]+	171.104246	136.5
[M+Na]+	193.086188	145.3
[M-H]-	169.089694	140.0
[M+NH4]+	188.130793	156.6
[M+K]+	209.060128	135.8
[M+H-H2O]+	153.094230	132.5
[M+HCOO]-	215.095171	158.6
[M+CH3COO]-	229.110821	174.2
[M+Na-2H]-	191.071636	147.9
[M]+	170.09642142	135.3
[M]-	170.09751858	135.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe