CID 86642966

188492-56-0

Structural Information

Molecular Formula
C13H11F9O3S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OCCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C13H11F9O3S/c1-8-2-4-9(5-3-8)26(23,24)25-7-6-10(14,15)11(16,17)12(18,19)13(20,21)22/h2-5H,6-7H2,1H3
InChIKey
BWEHYGNVCKYQCH-UHFFFAOYSA-N
Compound name
3,3,4,4,5,5,6,6,6-nonafluorohexyl 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

9
Patents

418.02853 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.03581 181.1
[M+Na]+ 441.01775 189.7
[M-H]- 417.02125 173.5
[M+NH4]+ 436.06235 191.2
[M+K]+ 456.99169 185.2
[M+H-H2O]+ 401.02579 168.0
[M+HCOO]- 463.02673 182.9
[M+CH3COO]- 477.04238 219.5
[M+Na-2H]- 439.00320 183.8
[M]+ 418.02798 173.1
[M]- 418.02908 173.1
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