CID 170860

N-benzylheptadecafluorooctane-1-sulphonamide

Structural Information

Molecular Formula
C15H8F17NO2S
SMILES
C1=CC=C(C=C1)CNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C15H8F17NO2S/c16-8(17,10(20,21)12(24,25)14(28,29)30)9(18,19)11(22,23)13(26,27)15(31,32)36(34,35)33-6-7-4-2-1-3-5-7/h1-5,33H,6H2
InChIKey
GRXIBAUTCQPULC-UHFFFAOYSA-N
Compound name
N-benzyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

27
Patents

589.0004 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 590.00768 212.8
[M+Na]+ 611.98962 181.0
[M-H]- 587.99312 181.9
[M+NH4]+ 607.03422 183.9
[M+K]+ 627.96356 214.9
[M+H-H2O]+ 571.99766 194.8
[M+HCOO]- 633.99860 197.4
[M+CH3COO]- 648.01425 248.5
[M+Na-2H]- 609.97507 216.5
[M]+ 588.99985 174.5
[M]- 589.00095 174.5
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