CID 19695450

94840-77-4

Structural Information

Molecular Formula
C22H30F2O2
SMILES
CCCC1CCC(CC1)C2CCC(CC2)C(=O)OC3=CC(=C(C=C3)F)F
InChI
InChI=1S/C22H30F2O2/c1-2-3-15-4-6-16(7-5-15)17-8-10-18(11-9-17)22(25)26-19-12-13-20(23)21(24)14-19/h12-18H,2-11H2,1H3
InChIKey
SJQNBUFTRYMKET-UHFFFAOYSA-N
Compound name
(3,4-difluorophenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

364.22137 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.22865 190.6
[M+Na]+ 387.21059 192.6
[M-H]- 363.21409 195.4
[M+NH4]+ 382.25519 202.4
[M+K]+ 403.18453 187.5
[M+H-H2O]+ 347.21863 179.5
[M+HCOO]- 409.21957 202.2
[M+CH3COO]- 423.23522 217.4
[M+Na-2H]- 385.19604 185.2
[M]+ 364.22082 181.8
[M]- 364.22192 181.8
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