CID 44034

Cis-2-(4-chloro-3-trifluorophenyl)-3-methylaminomethylbicyclo(2.2.2)octane hydrochloride

Structural Information

Molecular Formula
C17H21ClF3N
SMILES
CNC[C@H]1[C@H](C2CCC1CC2)C3=CC(=C(C=C3)Cl)C(F)(F)F
InChI
InChI=1S/C17H21ClF3N/c1-22-9-13-10-2-4-11(5-3-10)16(13)12-6-7-15(18)14(8-12)17(19,20)21/h6-8,10-11,13,16,22H,2-5,9H2,1H3/t10?,11?,13-,16-/m1/s1
InChIKey
MRDUVRZYOFEXKI-SWEPWFITSA-N
Compound name
1-[(2R,3S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-2-bicyclo[2.2.2]octanyl]-N-methylmethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.13147 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.13875 178.7
[M+Na]+ 354.12069 184.2
[M-H]- 330.12419 174.4
[M+NH4]+ 349.16529 198.1
[M+K]+ 370.09463 177.4
[M+H-H2O]+ 314.12873 171.1
[M+HCOO]- 376.12967 181.4
[M+CH3COO]- 390.14532 186.1
[M+Na-2H]- 352.10614 184.5
[M]+ 331.13092 176.9
[M]- 331.13202 176.9
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.