CID 44036

Bicyclo(2.2.2)oct-2-ene-2-methylamine, 3-(p-chlorophenyl)-n-methyl-, hydrochloride

Structural Information

Molecular Formula
C16H20ClN
SMILES
CNCC1=C(C2CCC1CC2)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C16H20ClN/c1-18-10-15-11-2-4-12(5-3-11)16(15)13-6-8-14(17)9-7-13/h6-9,11-12,18H,2-5,10H2,1H3
InChIKey
HKCDFZGWKLKGSI-UHFFFAOYSA-N
Compound name
1-[3-(4-chlorophenyl)-2-bicyclo[2.2.2]oct-2-enyl]-N-methylmethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

261.12842 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.13570 159.4
[M+Na]+ 284.11764 164.7
[M-H]- 260.12114 159.2
[M+NH4]+ 279.16224 181.5
[M+K]+ 300.09158 158.9
[M+H-H2O]+ 244.12568 154.1
[M+HCOO]- 306.12662 168.7
[M+CH3COO]- 320.14227 169.3
[M+Na-2H]- 282.10309 168.8
[M]+ 261.12787 162.0
[M]- 261.12897 162.0
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