CID 6450789

Sr 44429 a

Structural Information

Molecular Formula
C22H24Cl3NO2
SMILES
CN(C)CCCC(COC(=O)/C=C/C1=CC=C(C=C1)Cl)C2=CC(=C(C=C2)Cl)Cl
InChI
InChI=1S/C22H24Cl3NO2/c1-26(2)13-3-4-18(17-8-11-20(24)21(25)14-17)15-28-22(27)12-7-16-5-9-19(23)10-6-16/h5-12,14,18H,3-4,13,15H2,1-2H3/b12-7+
InChIKey
SJPYVZLAIXVPSS-KPKJPENVSA-N
Compound name
[2-(3,4-dichlorophenyl)-5-(dimethylamino)pentyl] (E)-3-(4-chlorophenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

439.08725 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.09453 201.4
[M+Na]+ 462.07647 207.9
[M-H]- 438.07997 206.7
[M+NH4]+ 457.12107 212.9
[M+K]+ 478.05041 200.7
[M+H-H2O]+ 422.08451 194.7
[M+HCOO]- 484.08545 208.5
[M+CH3COO]- 498.10110 231.8
[M+Na-2H]- 460.06192 198.2
[M]+ 439.08670 209.2
[M]- 439.08780 209.2
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.