CID 86227880

879081-10-4

Structural Information

Molecular Formula
C11H7F9O2S
SMILES
C1=CC=C(C=C1)CS(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C11H7F9O2S/c12-8(13,10(16,17)18)9(14,15)11(19,20)23(21,22)6-7-4-2-1-3-5-7/h1-5H,6H2
InChIKey
ZJVFKZCWJMFHNU-UHFFFAOYSA-N
Compound name
1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylmethylbenzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

374.00232 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.00960 169.2
[M+Na]+ 396.99154 178.0
[M-H]- 372.99504 161.6
[M+NH4]+ 392.03614 180.9
[M+K]+ 412.96548 173.3
[M+H-H2O]+ 356.99958 156.4
[M+HCOO]- 419.00052 171.4
[M+CH3COO]- 433.01617 210.8
[M+Na-2H]- 394.97699 172.8
[M]+ 374.00177 158.8
[M]- 374.00287 158.8
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

No patent data available for this compound.