CID 44133419

769172-81-8

Structural Information

Molecular Formula
C20H22F3NO2
SMILES
COC1=C(C=C2[C@@H](NCCC2=C1)CCC3=CC=C(C=C3)C(F)(F)F)OC
InChI
InChI=1S/C20H22F3NO2/c1-25-18-11-14-9-10-24-17(16(14)12-19(18)26-2)8-5-13-3-6-15(7-4-13)20(21,22)23/h3-4,6-7,11-12,17,24H,5,8-10H2,1-2H3/t17-/m0/s1
InChIKey
YDSAXZXFUOAJSV-KRWDZBQOSA-N
Compound name
(1S)-6,7-dimethoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,2,3,4-tetrahydroisoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

45
Patents

365.16028 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.16756 188.5
[M+Na]+ 388.14950 198.7
[M+NH4]+ 383.19410 193.7
[M+K]+ 404.12344 191.5
[M-H]- 364.15300 187.4
[M+Na-2H]- 386.13495 192.2
[M]+ 365.15973 189.5
[M]- 365.16083 189.5
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