CID 118753410

Chembl3542256

Structural Information

Molecular Formula
C19H20F3NO2
SMILES
COC1=C(C=C2CCN[C@H](C2=C1)CCC3=CC=C(C=C3)C(F)(F)F)O
InChI
InChI=1S/C19H20F3NO2/c1-25-18-11-15-13(10-17(18)24)8-9-23-16(15)7-4-12-2-5-14(6-3-12)19(20,21)22/h2-3,5-6,10-11,16,23-24H,4,7-9H2,1H3/t16-/m0/s1
InChIKey
GTAHLGAKOCPHSR-INIZCTEOSA-N
Compound name
(1S)-7-methoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,2,3,4-tetrahydroisoquinolin-6-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

351.14462 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.15190 183.0
[M+Na]+ 374.13384 190.0
[M-H]- 350.13734 182.1
[M+NH4]+ 369.17844 194.4
[M+K]+ 390.10778 183.1
[M+H-H2O]+ 334.14188 172.1
[M+HCOO]- 396.14282 193.6
[M+CH3COO]- 410.15847 209.7
[M+Na-2H]- 372.11929 184.6
[M]+ 351.14407 177.0
[M]- 351.14517 177.0
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

No patent data available for this compound.