CID 50999363

94737-80-1

Structural Information

Molecular Formula
C16H20F2O2
SMILES
CCCC1CCC(CC1)C(=O)OC2=CC(=C(C=C2)F)F
InChI
InChI=1S/C16H20F2O2/c1-2-3-11-4-6-12(7-5-11)16(19)20-13-8-9-14(17)15(18)10-13/h8-12H,2-7H2,1H3
InChIKey
AZDMLUOTPZUHIA-UHFFFAOYSA-N
Compound name
(3,4-difluorophenyl) 4-propylcyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

282.14313 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.15041 164.7
[M+Na]+ 305.13235 170.2
[M-H]- 281.13585 167.9
[M+NH4]+ 300.17695 180.5
[M+K]+ 321.10629 166.6
[M+H-H2O]+ 265.14039 155.5
[M+HCOO]- 327.14133 181.5
[M+CH3COO]- 341.15698 201.3
[M+Na-2H]- 303.11780 164.0
[M]+ 282.14258 160.5
[M]- 282.14368 160.5
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.