CID 21149656

1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-n-(1-hydroxypentan-3-yl)hexane-1-sulfonamide

Structural Information

Molecular Formula

C₁₁H₁₂F₁₃NO₃S

SMILES

CCC(CCO)NS(=O)(=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C11H12F13NO3S/c1-2-5(3-4-26)25-29(27,28)11(23,24)9(18,19)7(14,15)6(12,13)8(16,17)10(20,21)22/h5,25-26H,2-4H2,1H3

InChIKey

AIGLVVIUGQYLCN-UHFFFAOYSA-N

Compound name

1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-(1-hydroxypentan-3-yl)hexane-1-sulfonamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 485.03302 Da
Monoisotopic Mass: 4.5
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]+	486.040296	171.2
[M+Na]+	508.022238	175.9
[M-H]-	484.025744	176.6
[M+NH4]+	503.066843	178.0
[M+K]+	523.996178	181.6
[M+H-H2O]+	468.030280	160.3
[M+HCOO]-	530.031221	187.0
[M+CH3COO]-	544.046871	231.8
[M+Na-2H]-	506.007686	167.4
[M]+	485.03247142	169.9
[M]-	485.03356858	169.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.