CID 13574667

89203-80-5

Structural Information

Molecular Formula
C18H24F2O2
SMILES
CCCCCC1CCC(CC1)C(=O)OC2=C(C=C(C=C2)F)F
InChI
InChI=1S/C18H24F2O2/c1-2-3-4-5-13-6-8-14(9-7-13)18(21)22-17-11-10-15(19)12-16(17)20/h10-14H,2-9H2,1H3
InChIKey
OTFFFXXVEOHAEI-UHFFFAOYSA-N
Compound name
(2,4-difluorophenyl) 4-pentylcyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

310.17444 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.18172 174.0
[M+Na]+ 333.16366 178.7
[M-H]- 309.16716 176.8
[M+NH4]+ 328.20826 188.6
[M+K]+ 349.13760 174.5
[M+H-H2O]+ 293.17170 164.4
[M+HCOO]- 355.17264 190.1
[M+CH3COO]- 369.18829 207.3
[M+Na-2H]- 331.14911 172.2
[M]+ 310.17389 170.5
[M]- 310.17499 170.5
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

patents stripe