CID 7133

Lauryl isoquinolinium bromide

Structural Information

Molecular Formula

C₂₁H₃₂N

SMILES

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

InChI

InChI=1S/C21H32N/c1-2-3-4-5-6-7-8-9-10-13-17-22-18-16-20-14-11-12-15-21(20)19-22/h11-12,14-16,18-19H,2-10,13,17H2,1H3/q+1

InChIKey

ZFCMISKWVFUWHP-UHFFFAOYSA-N

Compound name

2-dodecylisoquinolin-2-ium

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 2
References: 2105
Patents: 298.25348 Da
Monoisotopic Mass: 6.9
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]+	299.26076	176.3
[M+Na]+	321.24270	192.2
[M+NH4]+	316.28730	186.3
[M+K]+	337.21664	181.5
[M-H]-	297.24620	181.5
[M+Na-2H]-	319.22815	183.9
[M]+	298.25293	180.6
[M]-	298.25403	180.6

Literature stripe

literature stripe

Patent stripe

patents stripe