CID 101650

Perfluoro-4-ethylcyclohexane

Structural Information

Molecular Formula
C8HF15O3S
SMILES
C1(C(C(C(C(C1(F)F)(F)F)(F)S(=O)(=O)O)(F)F)(F)F)(C(C(F)(F)F)(F)F)F
InChI
InChI=1S/C8HF15O3S/c9-1(4(14,15)8(21,22)23)2(10,11)5(16,17)7(20,27(24,25)26)6(18,19)3(1,12)13/h(H,24,25,26)
InChIKey
ICKAEAFPESRWOT-UHFFFAOYSA-N
Compound name
1,2,2,3,3,4,5,5,6,6-decafluoro-4-(1,1,2,2,2-pentafluoroethyl)cyclohexane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

7
References

680
Patents

461.94067 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.94795 161.7
[M+Na]+ 484.92989 176.3
[M-H]- 460.93339 148.7
[M+NH4]+ 479.97449 180.0
[M+K]+ 500.90383 173.0
[M+H-H2O]+ 444.93793 153.5
[M+HCOO]- 506.93887 157.4
[M+CH3COO]- 520.95452 223.4
[M+Na-2H]- 482.91534 167.8
[M]+ 461.94012 145.7
[M]- 461.94122 145.7
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