CID 42419

57543-08-5

Structural Information

Molecular Formula
C18H21NO2
SMILES
COC1=C(C=C2CNC(CC2=C1)CC3=CC=CC=C3)OC
InChI
InChI=1S/C18H21NO2/c1-20-17-10-14-9-16(8-13-6-4-3-5-7-13)19-12-15(14)11-18(17)21-2/h3-7,10-11,16,19H,8-9,12H2,1-2H3
InChIKey
UGRXSIMEUSOKCU-UHFFFAOYSA-N
Compound name
3-benzyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

283.15723 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.164506 167.2
[M+Na]+ 306.146448 173.6
[M-H]- 282.149954 171.5
[M+NH4]+ 301.191053 181.9
[M+K]+ 322.120388 168.5
[M+H-H2O]+ 266.154490 158.4
[M+HCOO]- 328.155431 184.6
[M+CH3COO]- 342.171081 177.6
[M+Na-2H]- 304.131896 171.6
[M]+ 283.15668142 166.1
[M]- 283.15777858 166.1
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