CID 5106607

2-propylisoquinolinium bromide

Structural Information

Molecular Formula

C₁₂H₁₄N

SMILES

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

InChI

InChI=1S/C12H14N/c1-2-8-13-9-7-11-5-3-4-6-12(11)10-13/h3-7,9-10H,2,8H2,1H3/q+1

InChIKey

NODRFQNUEKRXRF-UHFFFAOYSA-N

Compound name

2-propylisoquinolin-2-ium

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 91
Patents: 172.11263 Da
Monoisotopic Mass: 2.2
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]+	173.11991	137.7
[M+Na]+	195.10185	146.2
[M-H]-	171.10535	141.2
[M+NH4]+	190.14645	157.8
[M+K]+	211.07579	137.3
[M+H-H2O]+	155.10989	133.7
[M+HCOO]-	217.11083	159.7
[M+CH3COO]-	231.12648	175.3
[M+Na-2H]-	193.08730	149.1
[M]+	172.11208	137.2
[M]-	172.11318	137.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe