CID 14495659

3chcaa2odfp

Structural Information

Molecular Formula
C18H24F2O3
SMILES
CCCC1CCC(CC1)C(=O)OC2=C(C(=C(C=C2)OCC)F)F
InChI
InChI=1S/C18H24F2O3/c1-3-5-12-6-8-13(9-7-12)18(21)23-15-11-10-14(22-4-2)16(19)17(15)20/h10-13H,3-9H2,1-2H3
InChIKey
KISUPQAVYFRLLB-UHFFFAOYSA-N
Compound name
(4-ethoxy-2,3-difluorophenyl) 4-propylcyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

33
Patents

326.16934 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.17662 176.6
[M+Na]+ 349.15856 182.1
[M-H]- 325.16206 179.8
[M+NH4]+ 344.20316 190.8
[M+K]+ 365.13250 178.6
[M+H-H2O]+ 309.16660 167.0
[M+HCOO]- 371.16754 192.9
[M+CH3COO]- 385.18319 210.6
[M+Na-2H]- 347.14401 174.2
[M]+ 326.16879 175.0
[M]- 326.16989 175.0
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