CID 5003682

307531-76-6

Structural Information

Molecular Formula
C13H8F9NO5S
SMILES
C1C2C=CC1C3C2C(=O)N(C3=O)OS(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C13H8F9NO5S/c14-10(15,12(18,19)20)11(16,17)13(21,22)29(26,27)28-23-8(24)6-4-1-2-5(3-4)7(6)9(23)25/h1-2,4-7H,3H2
InChIKey
PNXSDOXXIOPXPY-UHFFFAOYSA-N
Compound name
(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-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

1105
Patents

460.99796 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.00524 194.7
[M+Na]+ 483.98718 204.9
[M-H]- 459.99068 187.7
[M+NH4]+ 479.03178 209.9
[M+K]+ 499.96112 202.4
[M+H-H2O]+ 443.99522 188.2
[M+HCOO]- 505.99616 194.0
[M+CH3COO]- 520.01181 225.3
[M+Na-2H]- 481.97263 197.1
[M]+ 460.99741 189.6
[M]- 460.99851 189.6
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