CID 2812740

Chembl194504

Structural Information

Molecular Formula
C20H21F3N2O4
SMILES
CC1C2=CC(=C(C=C2CCN1C(=O)NC3=CC=C(C=C3)OC(F)(F)F)OC)OC
InChI
InChI=1S/C20H21F3N2O4/c1-12-16-11-18(28-3)17(27-2)10-13(16)8-9-25(12)19(26)24-14-4-6-15(7-5-14)29-20(21,22)23/h4-7,10-12H,8-9H2,1-3H3,(H,24,26)
InChIKey
YVCCNDOWTLUQGI-UHFFFAOYSA-N
Compound name
6,7-dimethoxy-1-methyl-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

410.14536 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.15264 195.9
[M+Na]+ 433.13458 203.0
[M-H]- 409.13808 198.0
[M+NH4]+ 428.17918 205.9
[M+K]+ 449.10852 199.1
[M+H-H2O]+ 393.14262 183.9
[M+HCOO]- 455.14356 209.6
[M+CH3COO]- 469.15921 226.9
[M+Na-2H]- 431.12003 196.9
[M]+ 410.14481 195.0
[M]- 410.14591 195.0
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.