CID 3021925

Isoquinoline, 1-(2-methylphenyl)-3-(1,2,5,6-tetrahydro-4-pyridinyl)-, hydrochloride

Structural Information

Molecular Formula
C21H20N2
SMILES
CC1=CC=CC=C1C2=NC(=CC3=CC=CC=C32)C4=CCNCC4
InChI
InChI=1S/C21H20N2/c1-15-6-2-4-8-18(15)21-19-9-5-3-7-17(19)14-20(23-21)16-10-12-22-13-11-16/h2-10,14,22H,11-13H2,1H3
InChIKey
CMJPRHKNSHJWKO-UHFFFAOYSA-N
Compound name
1-(2-methylphenyl)-3-(1,2,3,6-tetrahydropyridin-4-yl)isoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

300.16266 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.16994 173.5
[M+Na]+ 323.15188 180.0
[M-H]- 299.15538 179.2
[M+NH4]+ 318.19648 185.5
[M+K]+ 339.12582 171.9
[M+H-H2O]+ 283.15992 162.5
[M+HCOO]- 345.16086 189.3
[M+CH3COO]- 359.17651 182.8
[M+Na-2H]- 321.13733 178.6
[M]+ 300.16211 168.2
[M]- 300.16321 168.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe