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
4
Annotation Hits

2
References

2172
Patents

298.25348 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.26076 180.7
[M+Na]+ 321.24270 185.1
[M-H]- 297.24620 182.3
[M+NH4]+ 316.28730 195.5
[M+K]+ 337.21664 173.9
[M+H-H2O]+ 281.25074 174.5
[M+HCOO]- 343.25168 199.4
[M+CH3COO]- 357.26733 202.3
[M+Na-2H]- 319.22815 186.8
[M]+ 298.25293 183.2
[M]- 298.25403 183.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe