CID 109919

1-octanesulfonamide, 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-n-(4-hydroxybutyl)-n-methyl-

Structural Information

Molecular Formula
C13H12F17NO3S
SMILES
CN(CCCCO)S(=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/C13H12F17NO3S/c1-31(4-2-3-5-32)35(33,34)13(29,30)11(24,25)9(20,21)7(16,17)6(14,15)8(18,19)10(22,23)12(26,27)28/h32H,2-5H2,1H3
InChIKey
IARCBLTVLGDOGQ-UHFFFAOYSA-N
Compound name
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(4-hydroxybutyl)-N-methyloctane-1-sulfonamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

2
Patents

585.0267 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 586.03398 185.9
[M+Na]+ 608.01592 190.3
[M-H]- 584.01942 194.7
[M+NH4]+ 603.06052 196.8
[M+K]+ 623.98986 200.1
[M+H-H2O]+ 568.02396 173.7
[M+HCOO]- 630.02490 202.5
[M+CH3COO]- 644.04055 249.4
[M+Na-2H]- 606.00137 183.3
[M]+ 585.02615 185.7
[M]- 585.02725 185.7
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