CID 51039934

2-chloro-4-methoxyphenyl nonafluorobutane-1-sulfonate

Structural Information

Molecular Formula
C11H6ClF9O4S
SMILES
COC1=CC(=C(C=C1)OS(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)Cl
InChI
InChI=1S/C11H6ClF9O4S/c1-24-5-2-3-7(6(12)4-5)25-26(22,23)11(20,21)9(15,16)8(13,14)10(17,18)19/h2-4H,1H3
InChIKey
NPAMPMCSCRUCAB-UHFFFAOYSA-N
Compound name
(2-chloro-4-methoxyphenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

439.95316 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.96044 176.7
[M+Na]+ 462.94238 187.2
[M-H]- 438.94588 170.1
[M+NH4]+ 457.98698 187.1
[M+K]+ 478.91632 182.2
[M+H-H2O]+ 422.95042 164.9
[M+HCOO]- 484.95136 175.3
[M+CH3COO]- 498.96701 220.3
[M+Na-2H]- 460.92783 180.3
[M]+ 439.95261 172.0
[M]- 439.95371 172.0
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.