CID 163194

Schembl7654140

Structural Information

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

2D Structure

compound 2d structure
3
Annotation Hits

0
References

2
Patents

461.94067 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.947946 161.8
[M+Na]+ 484.929888 176.5
[M-H]- 460.933394 148.9
[M+NH4]+ 479.974493 180.2
[M+K]+ 500.903828 173.2
[M+H-H2O]+ 444.937930 153.7
[M+HCOO]- 506.938871 157.5
[M+CH3COO]- 520.954521 222.9
[M+Na-2H]- 482.915336 167.9
[M]+ 461.94012142 145.7
[M]- 461.94121858 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

No literature data available for this compound.

Patent stripe

patents stripe