CID 66713018

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

Structural Information

Molecular Formula
C24H35ClN2O2
SMILES
CC1(CCC(=C(C1)C2=CC=C(C=C2)Cl)CN3CCN(CC3)C(=O)OC(C)(C)C)C
InChI
InChI=1S/C24H35ClN2O2/c1-23(2,3)29-22(28)27-14-12-26(13-15-27)17-19-10-11-24(4,5)16-21(19)18-6-8-20(25)9-7-18/h6-9H,10-17H2,1-5H3
InChIKey
ZGQXNVGCEUEJOC-UHFFFAOYSA-N
Compound name
tert-butyl 4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

361
Patents

418.2387 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.24598 204.7
[M+Na]+ 441.22792 208.9
[M-H]- 417.23142 210.1
[M+NH4]+ 436.27252 215.0
[M+K]+ 457.20186 203.4
[M+H-H2O]+ 401.23596 194.7
[M+HCOO]- 463.23690 210.5
[M+CH3COO]- 477.25255 225.1
[M+Na-2H]- 439.21337 202.6
[M]+ 418.23815 203.3
[M]- 418.23925 203.3
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