CID 3068616

3,4-dihydro-1-phenyl-3-isoquinolineethanamine ethanedioate hydrate (1:1:2)

Structural Information

Molecular Formula
C17H18N2
SMILES
C1C(N=C(C2=CC=CC=C21)C3=CC=CC=C3)CCN
InChI
InChI=1S/C17H18N2/c18-11-10-15-12-14-8-4-5-9-16(14)17(19-15)13-6-2-1-3-7-13/h1-9,15H,10-12,18H2
InChIKey
ZVBVOPYABKPYKC-UHFFFAOYSA-N
Compound name
2-(1-phenyl-3,4-dihydroisoquinolin-3-yl)ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

250.147 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.15428 158.1
[M+Na]+ 273.13622 164.9
[M-H]- 249.13972 163.4
[M+NH4]+ 268.18082 174.3
[M+K]+ 289.11016 159.0
[M+H-H2O]+ 233.14426 149.2
[M+HCOO]- 295.14520 179.0
[M+CH3COO]- 309.16085 169.4
[M+Na-2H]- 271.12167 164.8
[M]+ 250.14645 155.1
[M]- 250.14755 155.1
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