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]+ 284.16451 167.2
[M+Na]+ 306.14645 173.6
[M-H]- 282.14995 171.5
[M+NH4]+ 301.19105 181.9
[M+K]+ 322.12039 168.5
[M+H-H2O]+ 266.15449 158.4
[M+HCOO]- 328.15543 184.6
[M+CH3COO]- 342.17108 177.6
[M+Na-2H]- 304.13190 171.6
[M]+ 283.15668 166.1
[M]- 283.15778 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