CID 57935354

Dtxsid601181948

Structural Information

Molecular Formula
C18H31F3
SMILES
CCCCCC1CCC(CC1)C2CCC(CC2)C(F)(F)F
InChI
InChI=1S/C18H31F3/c1-2-3-4-5-14-6-8-15(9-7-14)16-10-12-17(13-11-16)18(19,20)21/h14-17H,2-13H2,1H3
InChIKey
AYCJFSQDEKCIDW-UHFFFAOYSA-N
Compound name
1-pentyl-4-[4-(trifluoromethyl)cyclohexyl]cyclohexane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

7
Patents

304.2378 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.24508 177.2
[M+Na]+ 327.22702 178.4
[M-H]- 303.23052 177.3
[M+NH4]+ 322.27162 191.8
[M+K]+ 343.20096 173.9
[M+H-H2O]+ 287.23506 167.2
[M+HCOO]- 349.23600 186.6
[M+CH3COO]- 363.25165 206.5
[M+Na-2H]- 325.21247 174.2
[M]+ 304.23725 165.7
[M]- 304.23835 165.7
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