CID 3088894

Sr 44417 a

Structural Information

Molecular Formula
C29H31Cl2NO2
SMILES
C1CCN(CC1)CCCC(COC(=O)C2=C(C=C(C=C2)Cl)Cl)C3=CC=CC=C3C4=CC=CC=C4
InChI
InChI=1S/C29H31Cl2NO2/c30-24-15-16-27(28(31)20-24)29(33)34-21-23(12-9-19-32-17-7-2-8-18-32)26-14-6-5-13-25(26)22-10-3-1-4-11-22/h1,3-6,10-11,13-16,20,23H,2,7-9,12,17-19,21H2
InChIKey
QDUYTPLERMMSGA-UHFFFAOYSA-N
Compound name
[2-(2-phenylphenyl)-5-piperidin-1-ylpentyl] 2,4-dichlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

495.1732 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 496.18048 220.3
[M+Na]+ 518.16242 223.1
[M-H]- 494.16592 228.1
[M+NH4]+ 513.20702 225.9
[M+K]+ 534.13636 214.5
[M+H-H2O]+ 478.17046 208.1
[M+HCOO]- 540.17140 225.2
[M+CH3COO]- 554.18705 225.5
[M+Na-2H]- 516.14787 216.4
[M]+ 495.17265 221.1
[M]- 495.17375 221.1
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.