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]+ 586.033976 185.9
[M+Na]+ 608.015918 190.3
[M-H]- 584.019424 194.7
[M+NH4]+ 603.060523 196.8
[M+K]+ 623.989858 200.1
[M+H-H2O]+ 568.023960 173.7
[M+HCOO]- 630.024901 202.5
[M+CH3COO]- 644.040551 249.4
[M+Na-2H]- 606.001366 183.3
[M]+ 585.02615142 185.7
[M]- 585.02724858 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