CID 107527

4236-15-1

Structural Information

Molecular Formula

C₁₃H₁₂F₁₇NO₃S

SMILES

CCCN(CCO)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/c1-2-3-31(4-5-32)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

NSAFUDAPGVUPIP-UHFFFAOYSA-N

Compound name

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(2-hydroxyethyl)-N-propyloctane-1-sulfonamide

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 886
Patents: 585.0267 Da
Monoisotopic Mass: 5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe