CID 118856

2-benzylisoquinolinium chloride

Structural Information

Molecular Formula
C16H14N
SMILES
C1=CC=C(C=C1)C[N+]2=CC3=CC=CC=C3C=C2
InChI
InChI=1S/C16H14N/c1-2-6-14(7-3-1)12-17-11-10-15-8-4-5-9-16(15)13-17/h1-11,13H,12H2/q+1
InChIKey
SKWVBQXMMPBKGW-UHFFFAOYSA-N
Compound name
2-benzylisoquinolin-2-ium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

80
Patents

220.11263 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.11991 147.5
[M+Na]+ 243.10185 167.4
[M+NH4]+ 238.14645 159.6
[M+K]+ 259.07579 157.5
[M-H]- 219.10535 155.8
[M+Na-2H]- 241.08730 160.7
[M]+ 220.11208 153.4
[M]- 220.11318 153.4
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