CID 14495664

4bchcaa2odfp

Structural Information

Molecular Formula
C25H36F2O3
SMILES
CCCCC1CCC(CC1)C2CCC(CC2)C(=O)OC3=C(C(=C(C=C3)OCC)F)F
InChI
InChI=1S/C25H36F2O3/c1-3-5-6-17-7-9-18(10-8-17)19-11-13-20(14-12-19)25(28)30-22-16-15-21(29-4-2)23(26)24(22)27/h15-20H,3-14H2,1-2H3
InChIKey
AYASFPBYGWQDRA-UHFFFAOYSA-N
Compound name
(4-ethoxy-2,3-difluorophenyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

422.26324 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.27052 206.9
[M+Na]+ 445.25246 208.3
[M-H]- 421.25596 211.4
[M+NH4]+ 440.29706 216.4
[M+K]+ 461.22640 203.3
[M+H-H2O]+ 405.26050 195.2
[M+HCOO]- 467.26144 217.5
[M+CH3COO]- 481.27709 229.6
[M+Na-2H]- 443.23791 199.4
[M]+ 422.26269 201.0
[M]- 422.26379 201.0
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