CID 138396367

2,4-dichlorophenyl nonafluorobutane-1-sulfonate

Structural Information

Molecular Formula
C10H3Cl2F9O3S
SMILES
C1=CC(=C(C=C1Cl)Cl)OS(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C10H3Cl2F9O3S/c11-4-1-2-6(5(12)3-4)24-25(22,23)10(20,21)8(15,16)7(13,14)9(17,18)19/h1-3H
InChIKey
CNYCZTSCFHTQLM-UHFFFAOYSA-N
Compound name
(2,4-dichlorophenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

443.90363 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.91091 171.4
[M+Na]+ 466.89285 182.7
[M-H]- 442.89635 165.0
[M+NH4]+ 461.93745 182.3
[M+K]+ 482.86679 176.2
[M+H-H2O]+ 426.90089 160.6
[M+HCOO]- 488.90183 165.8
[M+CH3COO]- 502.91748 219.4
[M+Na-2H]- 464.87830 174.7
[M]+ 443.90308 166.5
[M]- 443.90418 166.5
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