CID 3088864

Sr 44102 a

Structural Information

Molecular Formula
C23H25Cl4NO2
SMILES
C1CCCN(CC1)CCC(COC(=O)C2=C(C=C(C=C2)Cl)Cl)C3=CC(=C(C=C3)Cl)Cl
InChI
InChI=1S/C23H25Cl4NO2/c24-18-6-7-19(21(26)14-18)23(29)30-15-17(16-5-8-20(25)22(27)13-16)9-12-28-10-3-1-2-4-11-28/h5-8,13-14,17H,1-4,9-12,15H2
InChIKey
OPZBVNDRBHVJHP-UHFFFAOYSA-N
Compound name
[4-(azepan-1-yl)-2-(3,4-dichlorophenyl)butyl] 2,4-dichlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

487.06393 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 488.07121 203.0
[M+Na]+ 510.05315 209.8
[M-H]- 486.05665 206.7
[M+NH4]+ 505.09775 210.6
[M+K]+ 526.02709 207.6
[M+H-H2O]+ 470.06119 193.5
[M+HCOO]- 532.06213 199.9
[M+CH3COO]- 546.07778 208.8
[M+Na-2H]- 508.03860 198.3
[M]+ 487.06338 201.9
[M]- 487.06448 201.9
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.