CID 44046

Bicyclo(2.2.2)oct-2-ene-2-methylamine, 3-(3,4-dichlorophenyl)-n,n-dimethyl-, hydrochloride

Structural Information

Molecular Formula
C17H21Cl2N
SMILES
CN(C)CC1=C(C2CCC1CC2)C3=CC(=C(C=C3)Cl)Cl
InChI
InChI=1S/C17H21Cl2N/c1-20(2)10-14-11-3-5-12(6-4-11)17(14)13-7-8-15(18)16(19)9-13/h7-9,11-12H,3-6,10H2,1-2H3
InChIKey
PKGMYIKMVSYCCL-UHFFFAOYSA-N
Compound name
1-[3-(3,4-dichlorophenyl)-2-bicyclo[2.2.2]oct-2-enyl]-N,N-dimethylmethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

309.1051 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.11238 172.9
[M+Na]+ 332.09432 179.1
[M-H]- 308.09782 173.4
[M+NH4]+ 327.13892 194.1
[M+K]+ 348.06826 173.3
[M+H-H2O]+ 292.10236 168.0
[M+HCOO]- 354.10330 177.3
[M+CH3COO]- 368.11895 182.2
[M+Na-2H]- 330.07977 179.1
[M]+ 309.10455 178.5
[M]- 309.10565 178.5
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