CID 3088904

119585-14-7

Structural Information

Molecular Formula
C23H33Cl2NO2
SMILES
C1CCCN(CC1)CCC(COC(=O)C2CCCCC2)C3=CC(=C(C=C3)Cl)Cl
InChI
InChI=1S/C23H33Cl2NO2/c24-21-11-10-19(16-22(21)25)20(12-15-26-13-6-1-2-7-14-26)17-28-23(27)18-8-4-3-5-9-18/h10-11,16,18,20H,1-9,12-15,17H2
InChIKey
SPROQXCRCAUXPW-UHFFFAOYSA-N
Compound name
[4-(azepan-1-yl)-2-(3,4-dichlorophenyl)butyl] cyclohexanecarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

425.18884 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.19612 199.3
[M+Na]+ 448.17806 200.3
[M-H]- 424.18156 204.4
[M+NH4]+ 443.22266 207.8
[M+K]+ 464.15200 198.3
[M+H-H2O]+ 408.18610 189.5
[M+HCOO]- 470.18704 201.8
[M+CH3COO]- 484.20269 222.8
[M+Na-2H]- 446.16351 194.4
[M]+ 425.18829 193.1
[M]- 425.18939 193.1
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

No patent data available for this compound.