CID 3088868

119584-96-2

Structural Information

Molecular Formula
C27H29Cl2NO2
SMILES
C1CCCN(CC1)CCC(COC(=O)C2=C(C=C(C=C2)Cl)Cl)C3=CC4=CC=CC=C4C=C3
InChI
InChI=1S/C27H29Cl2NO2/c28-24-11-12-25(26(29)18-24)27(31)32-19-23(13-16-30-14-5-1-2-6-15-30)22-10-9-20-7-3-4-8-21(20)17-22/h3-4,7-12,17-18,23H,1-2,5-6,13-16,19H2
InChIKey
VKJSLXUIBWXPSM-UHFFFAOYSA-N
Compound name
[4-(azepan-1-yl)-2-naphthalen-2-ylbutyl] 2,4-dichlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

469.15753 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.164806 210.5
[M+Na]+ 492.146748 215.2
[M-H]- 468.150254 217.4
[M+NH4]+ 487.191353 218.7
[M+K]+ 508.120688 211.9
[M+H-H2O]+ 452.154790 200.7
[M+HCOO]- 514.155731 215.5
[M+CH3COO]- 528.171381 216.8
[M+Na-2H]- 490.132196 208.6
[M]+ 469.15698142 209.1
[M]- 469.15807858 209.1
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.