CID 2776392

Perfluoro(1,3,5-trimethylcyclohexane)

Structural Information

Molecular Formula
C9F18
SMILES
C1(C(C(C(C(C1(F)F)(C(F)(F)F)F)(F)F)(C(F)(F)F)F)(F)F)(C(F)(F)F)F
InChI
InChI=1S/C9F18/c10-1(7(19,20)21)4(13,14)2(11,8(22,23)24)6(17,18)3(12,5(1,15)16)9(25,26)27
InChIKey
MGOFOLPXKULBGG-UHFFFAOYSA-N
Compound name
1,1,2,3,3,4,5,5,6-nonafluoro-2,4,6-tris(trifluoromethyl)cyclohexane
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

255
Patents

449.97125 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.97853 170.5
[M+Na]+ 472.96047 186.9
[M-H]- 448.96397 157.8
[M+NH4]+ 468.00507 189.6
[M+K]+ 488.93441 182.8
[M+H-H2O]+ 432.96851 159.5
[M+HCOO]- 494.96945 168.5
[M+CH3COO]- 508.98510 228.2
[M+Na-2H]- 470.94592 173.0
[M]+ 449.97070 146.5
[M]- 449.97180 146.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe