CID 3088886

Benzoic acid, 2,4-dichloro-, 4-(1h-imidazol-1-yl)-2-(1-naphthalenyl)butyl ester, hydrochloride

Structural Information

Molecular Formula
C24H20Cl2N2O2
SMILES
C1=CC=C2C(=C1)C=CC=C2C(CCN3C=CN=C3)COC(=O)C4=C(C=C(C=C4)Cl)Cl
InChI
InChI=1S/C24H20Cl2N2O2/c25-19-8-9-22(23(26)14-19)24(29)30-15-18(10-12-28-13-11-27-16-28)21-7-3-5-17-4-1-2-6-20(17)21/h1-9,11,13-14,16,18H,10,12,15H2
InChIKey
KIALPPOTRKVGRP-UHFFFAOYSA-N
Compound name
(4-imidazol-1-yl-2-naphthalen-1-ylbutyl) 2,4-dichlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

438.09018 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.097456 202.8
[M+Na]+ 461.079398 211.7
[M-H]- 437.082904 209.9
[M+NH4]+ 456.124003 213.1
[M+K]+ 477.053338 203.3
[M+H-H2O]+ 421.087440 192.1
[M+HCOO]- 483.088381 212.9
[M+CH3COO]- 497.104031 211.6
[M+Na-2H]- 459.064846 203.1
[M]+ 438.08963142 210.1
[M]- 438.09072858 210.1
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.