CID 3068682

3-isoquinolinemethanamine, 3,4-dihydro-n,n-diethyl-7-methyl-1-phenyl-, (z)-2-butenedioate(1:2)

Structural Information

Molecular Formula
C21H26N2
SMILES
CCN(CC)CC1CC2=C(C=C(C=C2)C)C(=N1)C3=CC=CC=C3
InChI
InChI=1S/C21H26N2/c1-4-23(5-2)15-19-14-18-12-11-16(3)13-20(18)21(22-19)17-9-7-6-8-10-17/h6-13,19H,4-5,14-15H2,1-3H3
InChIKey
CLXHBDCMAGTPBH-UHFFFAOYSA-N
Compound name
N-ethyl-N-[(7-methyl-1-phenyl-3,4-dihydroisoquinolin-3-yl)methyl]ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.2096 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.21688 176.7
[M+Na]+ 329.19882 182.6
[M-H]- 305.20232 183.5
[M+NH4]+ 324.24342 191.6
[M+K]+ 345.17276 177.6
[M+H-H2O]+ 289.20686 166.8
[M+HCOO]- 351.20780 197.1
[M+CH3COO]- 365.22345 215.2
[M+Na-2H]- 327.18427 180.6
[M]+ 306.20905 177.5
[M]- 306.21015 177.5
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.