CID 440630

1-benzyl-2-methyl-1,2,3,4-tetrahydroisoquinolinium

Structural Information

Molecular Formula
C17H19N
SMILES
CN1CCC2=CC=CC=C2C1CC3=CC=CC=C3
InChI
InChI=1S/C17H19N/c1-18-12-11-15-9-5-6-10-16(15)17(18)13-14-7-3-2-4-8-14/h2-10,17H,11-13H2,1H3
InChIKey
VKRKVLLLTIHDEF-UHFFFAOYSA-N
Compound name
1-benzyl-2-methyl-3,4-dihydro-1H-isoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

11
Patents

237.15175 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.15903 155.5
[M+Na]+ 260.14097 162.0
[M-H]- 236.14447 160.9
[M+NH4]+ 255.18557 172.6
[M+K]+ 276.11491 156.8
[M+H-H2O]+ 220.14901 146.7
[M+HCOO]- 282.14995 174.4
[M+CH3COO]- 296.16560 166.9
[M+Na-2H]- 258.12642 161.6
[M]+ 237.15120 152.5
[M]- 237.15230 152.5
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