CID 13168750

Quinolin-8-yl nonafluorobutane-1-sulfonate

Structural Information

Molecular Formula
C13H6F9NO3S
SMILES
C1=CC2=C(C(=C1)OS(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)N=CC=C2
InChI
InChI=1S/C13H6F9NO3S/c14-10(15,12(18,19)20)11(16,17)13(21,22)27(24,25)26-8-5-1-3-7-4-2-6-23-9(7)8/h1-6H
InChIKey
QXNCMHKRMJEHRR-UHFFFAOYSA-N
Compound name
quinolin-8-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

2
Patents

426.99246 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.99974 184.7
[M+Na]+ 449.98168 194.7
[M-H]- 425.98518 176.9
[M+NH4]+ 445.02628 194.0
[M+K]+ 465.95562 189.5
[M+H-H2O]+ 409.98972 171.0
[M+HCOO]- 471.99066 185.0
[M+CH3COO]- 486.00631 219.6
[M+Na-2H]- 447.96713 190.7
[M]+ 426.99191 176.6
[M]- 426.99301 176.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe