CID 21124197

Schembl7655292

Structural Information

Molecular Formula
C7HF13O3S
SMILES
C1(C(C(C(C(C1(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F)(C(F)(F)F)F
InChI
InChI=1S/C7HF13O3S/c8-1(7(18,19)20)2(9,10)3(11,12)4(13,14)5(15,16)6(1,17)24(21,22)23/h(H,21,22,23)
InChIKey
OXERQBBCHXVBLK-UHFFFAOYSA-N
Compound name
1,2,2,3,3,4,4,5,5,6-decafluoro-6-(trifluoromethyl)cyclohexane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

411.94388 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.95116 149.9
[M+Na]+ 434.93310 164.8
[M-H]- 410.93660 138.9
[M+NH4]+ 429.97770 170.6
[M+K]+ 450.90704 161.6
[M+H-H2O]+ 394.94114 142.7
[M+HCOO]- 456.94208 149.0
[M+CH3COO]- 470.95773 215.0
[M+Na-2H]- 432.91855 156.2
[M]+ 411.94333 136.9
[M]- 411.94443 136.9
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