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]+ 470.16481 210.5
[M+Na]+ 492.14675 215.2
[M-H]- 468.15025 217.4
[M+NH4]+ 487.19135 218.7
[M+K]+ 508.12069 211.9
[M+H-H2O]+ 452.15479 200.7
[M+HCOO]- 514.15573 215.5
[M+CH3COO]- 528.17138 216.8
[M+Na-2H]- 490.13220 208.6
[M]+ 469.15698 209.1
[M]- 469.15808 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.