CID 3088930

Sr 45031 a

Structural Information

Molecular Formula
C23H28BrCl2NO2
SMILES
CN(C)CCCCCCC(COC(=O)C1=C(C=C(C=C1)Cl)Cl)C2=CC=C(C=C2)Br
InChI
InChI=1S/C23H28BrCl2NO2/c1-27(2)14-6-4-3-5-7-18(17-8-10-19(24)11-9-17)16-29-23(28)21-13-12-20(25)15-22(21)26/h8-13,15,18H,3-7,14,16H2,1-2H3
InChIKey
ZBPDYOWHLFIYGR-UHFFFAOYSA-N
Compound name
[2-(4-bromophenyl)-8-(dimethylamino)octyl] 2,4-dichlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

499.06805 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.07533 209.3
[M+Na]+ 522.05727 218.1
[M-H]- 498.06077 217.8
[M+NH4]+ 517.10187 222.3
[M+K]+ 538.03121 203.4
[M+H-H2O]+ 482.06531 207.4
[M+HCOO]- 544.06625 219.1
[M+CH3COO]- 558.08190 238.2
[M+Na-2H]- 520.04272 207.8
[M]+ 499.06750 235.4
[M]- 499.06860 235.4
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.