CID 118753411

Chembl3542257

Structural Information

Molecular Formula
C20H18F3NO2
SMILES
COC1=C(C=C2C(=C1)C=CN=C2CCC3=CC=C(C=C3)C(F)(F)F)OC
InChI
InChI=1S/C20H18F3NO2/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/h3-4,6-7,9-12H,5,8H2,1-2H3
InChIKey
QCFGWAUVEVBYHH-UHFFFAOYSA-N
Compound name
6,7-dimethoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]isoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

361.12897 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.13625 185.9
[M+Na]+ 384.11819 195.3
[M-H]- 360.12169 188.3
[M+NH4]+ 379.16279 198.4
[M+K]+ 400.09213 189.4
[M+H-H2O]+ 344.12623 173.8
[M+HCOO]- 406.12717 201.9
[M+CH3COO]- 420.14282 216.7
[M+Na-2H]- 382.10364 189.5
[M]+ 361.12842 186.6
[M]- 361.12952 186.6
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.