CID 14985181

139420-31-8

Structural Information

Molecular Formula
C22H31F3
SMILES
CCCCC1CCC(CC1)C2CCC(CC2)C3=CC(=C(C(=C3)F)F)F
InChI
InChI=1S/C22H31F3/c1-2-3-4-15-5-7-16(8-6-15)17-9-11-18(12-10-17)19-13-20(23)22(25)21(24)14-19/h13-18H,2-12H2,1H3
InChIKey
ACBVQWIVNQRHRU-UHFFFAOYSA-N
Compound name
5-[4-(4-butylcyclohexyl)cyclohexyl]-1,2,3-trifluorobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

136
Patents

352.2378 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.245076 188.7
[M+Na]+ 375.227018 191.8
[M-H]- 351.230524 192.4
[M+NH4]+ 370.271623 201.5
[M+K]+ 391.200958 185.1
[M+H-H2O]+ 335.235060 176.8
[M+HCOO]- 397.236001 199.6
[M+CH3COO]- 411.251651 217.7
[M+Na-2H]- 373.212466 183.0
[M]+ 352.23725142 177.7
[M]- 352.23834858 177.7
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