CID 3021943

Isoquinoline, 1-(2-methylphenyl)-3-(1-methyl-4-piperidinyl)-, hydrochloride

Structural Information

Molecular Formula
C22H24N2
SMILES
CC1=CC=CC=C1C2=NC(=CC3=CC=CC=C32)C4CCN(CC4)C
InChI
InChI=1S/C22H24N2/c1-16-7-3-5-9-19(16)22-20-10-6-4-8-18(20)15-21(23-22)17-11-13-24(2)14-12-17/h3-10,15,17H,11-14H2,1-2H3
InChIKey
VPSKXTJBNQJVBO-UHFFFAOYSA-N
Compound name
1-(2-methylphenyl)-3-(1-methylpiperidin-4-yl)isoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.19394 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.201216 179.9
[M+Na]+ 339.183158 186.2
[M-H]- 315.186664 186.6
[M+NH4]+ 334.227763 192.0
[M+K]+ 355.157098 179.0
[M+H-H2O]+ 299.191200 168.2
[M+HCOO]- 361.192141 195.2
[M+CH3COO]- 375.207791 189.1
[M+Na-2H]- 337.168606 182.8
[M]+ 316.19339142 175.5
[M]- 316.19448858 175.5
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

No patent data available for this compound.