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]+ 352.151896 183.0
[M+Na]+ 374.133838 190.0
[M-H]- 350.137344 182.1
[M+NH4]+ 369.178443 194.4
[M+K]+ 390.107778 183.1
[M+H-H2O]+ 334.141880 172.1
[M+HCOO]- 396.142821 193.6
[M+CH3COO]- 410.158471 209.7
[M+Na-2H]- 372.119286 184.6
[M]+ 351.14407142 177.0
[M]- 351.14516858 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.