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]+ 283.150406 164.7
[M+Na]+ 305.132348 170.2
[M-H]- 281.135854 167.9
[M+NH4]+ 300.176953 180.5
[M+K]+ 321.106288 166.6
[M+H-H2O]+ 265.140390 155.5
[M+HCOO]- 327.141331 181.5
[M+CH3COO]- 341.156981 201.3
[M+Na-2H]- 303.117796 164.0
[M]+ 282.14258142 160.5
[M]- 282.14367858 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.