CID 176390

Ns00011431

Structural Information

Molecular Formula
C11H8F9NO5S2
SMILES
C1=CC=C(C(=C1)CNS(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)S(=O)(=O)O
InChI
InChI=1S/C11H8F9NO5S2/c12-8(13,10(16,17)18)9(14,15)11(19,20)28(25,26)21-5-6-3-1-2-4-7(6)27(22,23)24/h1-4,21H,5H2,(H,22,23,24)
InChIKey
AYBWYLPJRRPFMD-UHFFFAOYSA-N
Compound name
2-[(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)methyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

468.97003 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.97731 185.1
[M+Na]+ 491.95925 191.6
[M-H]- 467.96275 175.1
[M+NH4]+ 487.00385 191.3
[M+K]+ 507.93319 185.9
[M+H-H2O]+ 451.96729 171.8
[M+HCOO]- 513.96823 181.2
[M+CH3COO]- 527.98388 223.0
[M+Na-2H]- 489.94470 190.6
[M]+ 468.96948 175.2
[M]- 468.97058 175.2
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.