CID 121280820

Cyclohexylmethyl-4-biphenyl acetate

Structural Information

Molecular Formula
C21H24O2
SMILES
C1CCC(CC1)COC(=O)CC2=CC=C(C=C2)C3=CC=CC=C3
InChI
InChI=1S/C21H24O2/c22-21(23-16-18-7-3-1-4-8-18)15-17-11-13-20(14-12-17)19-9-5-2-6-10-19/h2,5-6,9-14,18H,1,3-4,7-8,15-16H2
InChIKey
ATFHWZMCQLSDJW-UHFFFAOYSA-N
Compound name
cyclohexylmethyl 2-(4-phenylphenyl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

87
Patents

308.17764 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.18492 175.5
[M+Na]+ 331.16686 178.0
[M-H]- 307.17036 183.4
[M+NH4]+ 326.21146 189.0
[M+K]+ 347.14080 173.5
[M+H-H2O]+ 291.17490 165.9
[M+HCOO]- 353.17584 194.0
[M+CH3COO]- 367.19149 204.5
[M+Na-2H]- 329.15231 177.1
[M]+ 308.17709 171.6
[M]- 308.17819 171.6
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