CID 562853

1h,1h,7h-dodecafluoroheptyl toluene-4-sulphonate

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
3
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 191.9
[M+Na]+ 509.00512 199.9
[M-H]- 485.00862 181.0
[M+NH4]+ 504.04972 198.8
[M+K]+ 524.97906 195.4
[M+H-H2O]+ 469.01316 176.7
[M+HCOO]- 531.01410 188.1
[M+CH3COO]- 545.02975 232.2
[M+Na-2H]- 506.99057 193.1
[M]+ 486.01535 178.7
[M]- 486.01645 178.7
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