CID 3055535

5h-benzocyclohepten-7-amine, 6,7,8,9-tetrahydro-n,n-dimethyl-5-(4-(trifluoromethyl)phenoxy)-,hydrochloride, cis-

Structural Information

Molecular Formula
C20H22F3NO
SMILES
CN(C)[C@H]1CCC2=CC=CC=C2[C@H](C1)OC3=CC=C(C=C3)C(F)(F)F
InChI
InChI=1S/C20H22F3NO/c1-24(2)16-10-7-14-5-3-4-6-18(14)19(13-16)25-17-11-8-15(9-12-17)20(21,22)23/h3-6,8-9,11-12,16,19H,7,10,13H2,1-2H3/t16-,19-/m0/s1
InChIKey
XBKSJKOZHBQUQT-LPHOPBHVSA-N
Compound name
(5S,7S)-N,N-dimethyl-5-[4-(trifluoromethyl)phenoxy]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

349.16534 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.17262 174.9
[M+Na]+ 372.15456 179.8
[M-H]- 348.15806 180.5
[M+NH4]+ 367.19916 188.7
[M+K]+ 388.12850 180.4
[M+H-H2O]+ 332.16260 166.2
[M+HCOO]- 394.16354 190.9
[M+CH3COO]- 408.17919 219.3
[M+Na-2H]- 370.14001 177.5
[M]+ 349.16479 168.6
[M]- 349.16589 168.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.