CID 23391206

7bchfcaadfcp

Structural Information

Molecular Formula
C27H37F2NO2
SMILES
CCCCCCCC1CCC(CC1)C2CCC(CC2)C(=O)OC3=CC(=C(C(=C3)F)C#N)F
InChI
InChI=1S/C27H37F2NO2/c1-2-3-4-5-6-7-19-8-10-20(11-9-19)21-12-14-22(15-13-21)27(31)32-23-16-25(28)24(18-30)26(29)17-23/h16-17,19-22H,2-15H2,1H3
InChIKey
LNOXBYSCMPLKRV-UHFFFAOYSA-N
Compound name
(4-cyano-3,5-difluorophenyl) 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

445.27924 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.28652 206.1
[M+Na]+ 468.26846 210.3
[M-H]- 444.27196 209.2
[M+NH4]+ 463.31306 213.8
[M+K]+ 484.24240 201.5
[M+H-H2O]+ 428.27650 188.9
[M+HCOO]- 490.27744 214.0
[M+CH3COO]- 504.29309 241.1
[M+Na-2H]- 466.25391 198.8
[M]+ 445.27869 195.0
[M]- 445.27979 195.0
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