CID 573940

81701-13-5

Structural Information

Molecular Formula
C22H31FO2
SMILES
CCCC1CCC(CC1)C2CCC(CC2)C(=O)OC3=CC=C(C=C3)F
InChI
InChI=1S/C22H31FO2/c1-2-3-16-4-6-17(7-5-16)18-8-10-19(11-9-18)22(24)25-21-14-12-20(23)13-15-21/h12-19H,2-11H2,1H3
InChIKey
LIALNGUAWCANCX-UHFFFAOYSA-N
Compound name
(4-fluorophenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

94
Patents

346.2308 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.23808 187.1
[M+Na]+ 369.22002 188.0
[M-H]- 345.22352 192.9
[M+NH4]+ 364.26462 199.4
[M+K]+ 385.19396 183.5
[M+H-H2O]+ 329.22806 176.8
[M+HCOO]- 391.22900 199.8
[M+CH3COO]- 405.24465 213.5
[M+Na-2H]- 367.20547 183.1
[M]+ 346.23025 179.0
[M]- 346.23135 179.0
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