CID 87241225

171417-91-7

Structural Information

Molecular Formula
C16H6F9NO5S
SMILES
C1=CC2=C3C(=C1)C(=O)N(C(=O)C3=CC=C2)OS(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C16H6F9NO5S/c17-13(18,15(21,22)23)14(19,20)16(24,25)32(29,30)31-26-11(27)8-5-1-3-7-4-2-6-9(10(7)8)12(26)28/h1-6H
InChIKey
LDQBXAADVARGKQ-UHFFFAOYSA-N
Compound name
(1,3-dioxobenzo[de]isoquinolin-2-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

207
Patents

494.9823 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.98958 204.9
[M+Na]+ 517.97152 214.8
[M-H]- 493.97502 196.9
[M+NH4]+ 513.01612 212.6
[M+K]+ 533.94546 209.8
[M+H-H2O]+ 477.97956 191.5
[M+HCOO]- 539.98050 201.7
[M+CH3COO]- 553.99615 233.6
[M+Na-2H]- 515.95697 210.8
[M]+ 494.98175 198.6
[M]- 494.98285 198.6
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