CID 208684

32808-70-1

Structural Information

Molecular Formula
C20H29ClO2
SMILES
CCCCOC(=O)CCCC1=CC(=C(C=C1)C2CCCCC2)Cl
InChI
InChI=1S/C20H29ClO2/c1-2-3-14-23-20(22)11-7-8-16-12-13-18(19(21)15-16)17-9-5-4-6-10-17/h12-13,15,17H,2-11,14H2,1H3
InChIKey
IDMPRHBIZIRFRE-UHFFFAOYSA-N
Compound name
butyl 4-(3-chloro-4-cyclohexylphenyl)butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

336.1856 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.19288 183.6
[M+Na]+ 359.17482 187.2
[M-H]- 335.17832 188.3
[M+NH4]+ 354.21942 197.9
[M+K]+ 375.14876 181.6
[M+H-H2O]+ 319.18286 176.0
[M+HCOO]- 381.18380 196.7
[M+CH3COO]- 395.19945 210.3
[M+Na-2H]- 357.16027 182.2
[M]+ 336.18505 184.9
[M]- 336.18615 184.9
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

patents stripe