CID 208670

Cb 832

Structural Information

Molecular Formula
C20H27ClO3
SMILES
CCCCOC(=O)CCC(=O)C1=CC(=C(C=C1)C2CCCCC2)Cl
InChI
InChI=1S/C20H27ClO3/c1-2-3-13-24-20(23)12-11-19(22)16-9-10-17(18(21)14-16)15-7-5-4-6-8-15/h9-10,14-15H,2-8,11-13H2,1H3
InChIKey
QUTJMMYPVUTMTP-UHFFFAOYSA-N
Compound name
butyl 4-(3-chloro-4-cyclohexylphenyl)-4-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.1649 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.17218 184.8
[M+Na]+ 373.15412 188.3
[M-H]- 349.15762 189.6
[M+NH4]+ 368.19872 198.3
[M+K]+ 389.12806 183.3
[M+H-H2O]+ 333.16216 177.4
[M+HCOO]- 395.16310 197.3
[M+CH3COO]- 409.17875 212.4
[M+Na-2H]- 371.13957 182.4
[M]+ 350.16435 186.3
[M]- 350.16545 186.3
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.