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]+ 345.161576 184.3
[M+Na]+ 367.143518 190.1
[M-H]- 343.147024 190.0
[M+NH4]+ 362.188123 198.4
[M+K]+ 383.117458 184.2
[M+H-H2O]+ 327.151560 176.8
[M+HCOO]- 389.152501 199.8
[M+CH3COO]- 403.168151 211.4
[M+Na-2H]- 365.128966 186.9
[M]+ 344.15375142 189.5
[M]- 344.15484858 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.