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]+ 317.20122 179.9
[M+Na]+ 339.18316 186.2
[M-H]- 315.18666 186.6
[M+NH4]+ 334.22776 192.0
[M+K]+ 355.15710 179.0
[M+H-H2O]+ 299.19120 168.2
[M+HCOO]- 361.19214 195.2
[M+CH3COO]- 375.20779 189.1
[M+Na-2H]- 337.16861 182.8
[M]+ 316.19339 175.5
[M]- 316.19449 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.