CID 3088874

119584-99-5

Structural Information

Molecular Formula
C23H26Cl3NO2
SMILES
C1CCCN(CC1)CCC(COC(=O)C2=CC=C(C=C2)Cl)C3=C(C=C(C=C3)Cl)Cl
InChI
InChI=1S/C23H26Cl3NO2/c24-19-7-5-17(6-8-19)23(28)29-16-18(21-10-9-20(25)15-22(21)26)11-14-27-12-3-1-2-4-13-27/h5-10,15,18H,1-4,11-14,16H2
InChIKey
VPDCWBHCFJXOOO-UHFFFAOYSA-N
Compound name
[4-(azepan-1-yl)-2-(2,4-dichlorophenyl)butyl] 4-chlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

453.1029 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.11018 199.6
[M+Na]+ 476.09212 205.2
[M-H]- 452.09562 204.8
[M+NH4]+ 471.13672 208.0
[M+K]+ 492.06606 202.8
[M+H-H2O]+ 436.10016 190.0
[M+HCOO]- 498.10110 201.3
[M+CH3COO]- 512.11675 206.2
[M+Na-2H]- 474.07757 196.3
[M]+ 453.10235 198.5
[M]- 453.10345 198.5
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

No patent data available for this compound.