CID 17938

2901-20-4

Structural Information

Molecular Formula
C21H25ClO2
SMILES
CCCCC(CC1=CC=CC=C1)(C2=CC=C(C=C2)Cl)C(=O)OCC
InChI
InChI=1S/C21H25ClO2/c1-3-5-15-21(20(23)24-4-2,16-17-9-7-6-8-10-17)18-11-13-19(22)14-12-18/h6-14H,3-5,15-16H2,1-2H3
InChIKey
APANIFBWNHZMSZ-UHFFFAOYSA-N
Compound name
ethyl 2-benzyl-2-(4-chlorophenyl)hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

344.1543 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.16158 184.3
[M+Na]+ 367.14352 190.1
[M-H]- 343.14702 190.0
[M+NH4]+ 362.18812 198.4
[M+K]+ 383.11746 184.2
[M+H-H2O]+ 327.15156 176.8
[M+HCOO]- 389.15250 199.8
[M+CH3COO]- 403.16815 211.4
[M+Na-2H]- 365.12897 186.9
[M]+ 344.15375 189.5
[M]- 344.15485 189.5
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.