CID 93825

51072-36-7

Structural Information

Molecular Formula
C17H23NO
SMILES
COC1=CC=C(C=C1)CC2C3=C(CCCC3)CCN2
InChI
InChI=1S/C17H23NO/c1-19-15-8-6-13(7-9-15)12-17-16-5-3-2-4-14(16)10-11-18-17/h6-9,17-18H,2-5,10-12H2,1H3
InChIKey
NPEVCJZMQGZNET-UHFFFAOYSA-N
Compound name
1-[(4-methoxyphenyl)methyl]-1,2,3,4,5,6,7,8-octahydroisoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

99
Patents

257.17798 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.18526 163.0
[M+Na]+ 280.16720 176.3
[M+NH4]+ 275.21180 172.6
[M+K]+ 296.14114 167.4
[M-H]- 256.17070 167.8
[M+Na-2H]- 278.15265 169.9
[M]+ 257.17743 166.3
[M]- 257.17853 166.3
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