CID 6450795

2-propenoic acid, 3-(2,4-dichlorophenyl)-, 2-(3,4-dichlorophenyl)-4-(hexahydro-1h-azepin-1-yl)butyl ester, hydrochloride

Structural Information

Molecular Formula
C25H27Cl4NO2
SMILES
C1CCCN(CC1)CCC(COC(=O)/C=C/C2=C(C=C(C=C2)Cl)Cl)C3=CC(=C(C=C3)Cl)Cl
InChI
InChI=1S/C25H27Cl4NO2/c26-21-8-5-18(23(28)16-21)7-10-25(31)32-17-20(19-6-9-22(27)24(29)15-19)11-14-30-12-3-1-2-4-13-30/h5-10,15-16,20H,1-4,11-14,17H2/b10-7+
InChIKey
KYFSNTLROPEXLY-JXMROGBWSA-N
Compound name
[4-(azepan-1-yl)-2-(3,4-dichlorophenyl)butyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

513.0796 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 514.08688 211.1
[M+Na]+ 536.06882 217.4
[M-H]- 512.07232 214.5
[M+NH4]+ 531.11342 217.7
[M+K]+ 552.04276 214.3
[M+H-H2O]+ 496.07686 201.3
[M+HCOO]- 558.07780 207.6
[M+CH3COO]- 572.09345 235.6
[M+Na-2H]- 534.05427 205.4
[M]+ 513.07905 209.9
[M]- 513.08015 209.9
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.