CID 110520

Dtxsid30867668

Structural Information

Molecular Formula
C19H6Cl4F11NO6S
SMILES
C1=CC(=CC(=C1)OS(=O)(=O)C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)NC(=O)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)C(=O)O
InChI
InChI=1S/C19H6Cl4F11NO6S/c20-9-7(8(14(37)38)10(21)12(23)11(9)22)13(36)35-5-2-1-3-6(4-5)41-42(39,40)19(33,34)17(28,29)15(24,25)16(26,27)18(30,31)32/h1-4H,(H,35,36)(H,37,38)
InChIKey
RBHRIWMPJOQTPX-UHFFFAOYSA-N
Compound name
2,3,4,5-tetrachloro-6-[[3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyloxy)phenyl]carbamoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

724.8494 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 725.85668 212.5
[M+Na]+ 747.83862 221.3
[M-H]- 723.84212 205.6
[M+NH4]+ 742.88322 212.9
[M+K]+ 763.81256 215.7
[M+H-H2O]+ 707.84666 201.7
[M+HCOO]- 769.84760 194.1
[M+CH3COO]- 783.86325 262.3
[M+Na-2H]- 745.82407 213.4
[M]+ 724.84885 208.3
[M]- 724.84995 208.3
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.