CID 110518

Einecs 271-333-9

Structural Information

Molecular Formula
C21H6Cl4F15NO6S
SMILES
C1=CC(=CC(=C1)OS(=O)(=O)C(C(C(C(C(C(C(F)(F)F)(F)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/C21H6Cl4F15NO6S/c22-9-7(8(14(43)44)10(23)12(25)11(9)24)13(42)41-5-2-1-3-6(4-5)47-48(45,46)21(39,40)19(34,35)17(30,31)15(26,27)16(28,29)18(32,33)20(36,37)38/h1-4H,(H,41,42)(H,43,44)
InChIKey
ZDHIRPVPPDUQGP-UHFFFAOYSA-N
Compound name
2,3,4,5-tetrachloro-6-[[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonyloxy)phenyl]carbamoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

824.843 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 825.85028 192.5
[M+Na]+ 847.83222 191.9
[M+NH4]+ 842.87682 191.5
[M+K]+ 863.80616 190.7
[M-H]- 823.83572 190.0
[M+Na-2H]- 845.81767 190.5
[M]+ 824.84245 191.7
[M]- 824.84355 191.7
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.