CID 44018

Bicyclo(2.2.2)octane-2-methylamine, 3-(3,4-dichlorophenyl)-n-methyl-, hydrochloride, (z)-

Structural Information

Molecular Formula
C16H21Cl2N
SMILES
CNC[C@H]1[C@H](C2CCC1CC2)C3=CC(=C(C=C3)Cl)Cl
InChI
InChI=1S/C16H21Cl2N/c1-19-9-13-10-2-4-11(5-3-10)16(13)12-6-7-14(17)15(18)8-12/h6-8,10-11,13,16,19H,2-5,9H2,1H3/t10?,11?,13-,16-/m1/s1
InChIKey
QWZWKXGJYSJCSR-SWEPWFITSA-N
Compound name
1-[(2R,3S)-3-(3,4-dichlorophenyl)-2-bicyclo[2.2.2]octanyl]-N-methylmethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

297.1051 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.11238 168.8
[M+Na]+ 320.09432 174.5
[M-H]- 296.09782 167.7
[M+NH4]+ 315.13892 189.9
[M+K]+ 336.06826 167.8
[M+H-H2O]+ 280.10236 164.5
[M+HCOO]- 342.10330 171.8
[M+CH3COO]- 356.11895 177.6
[M+Na-2H]- 318.07977 175.4
[M]+ 297.10455 171.5
[M]- 297.10565 171.5
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

patents stripe