CID 3088932

Sr 45179 a

Structural Information

Molecular Formula
C20H22BrCl2NO2
SMILES
CN(C)CCCC(COC(=O)C1=C(C=C(C=C1)Cl)Cl)C2=CC=C(C=C2)Br
InChI
InChI=1S/C20H22BrCl2NO2/c1-24(2)11-3-4-15(14-5-7-16(21)8-6-14)13-26-20(25)18-10-9-17(22)12-19(18)23/h5-10,12,15H,3-4,11,13H2,1-2H3
InChIKey
FHZWGZQEFWUAEQ-UHFFFAOYSA-N
Compound name
[2-(4-bromophenyl)-5-(dimethylamino)pentyl] 2,4-dichlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

457.0211 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.02838 195.7
[M+Na]+ 480.01032 205.7
[M-H]- 456.01382 204.7
[M+NH4]+ 475.05492 210.2
[M+K]+ 495.98426 191.6
[M+H-H2O]+ 440.01836 194.3
[M+HCOO]- 502.01930 206.4
[M+CH3COO]- 516.03495 230.2
[M+Na-2H]- 477.99577 195.7
[M]+ 457.02055 220.8
[M]- 457.02165 220.8
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.