CID 562853

424-16-8

Structural Information

Molecular Formula
C14H10F12O3S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OCC(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C14H10F12O3S/c1-7-2-4-8(5-3-7)30(27,28)29-6-10(17,18)12(21,22)14(25,26)13(23,24)11(19,20)9(15)16/h2-5,9H,6H2,1H3
InChIKey
OXJVZWUUXGCJLH-UHFFFAOYSA-N
Compound name
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

486.0159 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.02318 188.3
[M+Na]+ 509.00512 188.1
[M+NH4]+ 504.04972 187.1
[M+K]+ 524.97906 186.4
[M-H]- 485.00862 182.9
[M+Na-2H]- 506.99057 186.1
[M]+ 486.01535 186.6
[M]- 486.01645 186.6
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