CID 66713599

1-((4'-chloro-5,5-dimethyl-3,4,5,6-tetrahydro-[1,1'-biphenyl]-2-yl)methyl)piperazine dihydrochloride

Structural Information

Molecular Formula
C19H27ClN2
SMILES
CC1(CCC(=C(C1)C2=CC=C(C=C2)Cl)CN3CCNCC3)C
InChI
InChI=1S/C19H27ClN2/c1-19(2)8-7-16(14-22-11-9-21-10-12-22)18(13-19)15-3-5-17(20)6-4-15/h3-6,21H,7-14H2,1-2H3
InChIKey
YCNNHDUZLQPKJY-UHFFFAOYSA-N
Compound name
1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

510
Patents

318.18628 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.19356 179.3
[M+Na]+ 341.17550 184.0
[M-H]- 317.17900 183.1
[M+NH4]+ 336.22010 192.6
[M+K]+ 357.14944 176.7
[M+H-H2O]+ 301.18354 169.4
[M+HCOO]- 363.18448 187.2
[M+CH3COO]- 377.20013 187.3
[M+Na-2H]- 339.16095 179.7
[M]+ 318.18573 172.9
[M]- 318.18683 172.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe