CID 163408259

Dtxsid601352541

Structural Information

Molecular Formula

C₁₁H₁₂F₁₃NO₃S

SMILES

C(CNS(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CO

InChI

InChI=1S/C11H12F13NO3S/c12-6(13,2-5-29(27,28)25-3-1-4-26)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h25-26H,1-5H2

InChIKey

WCTIWFIWSNWSMQ-UHFFFAOYSA-N

Compound name

3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-N-(3-hydroxypropyl)octane-1-sulfonamide

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 485.03302 Da
Monoisotopic Mass: 3.8
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	169.2
[M+Na]+	508.022238	173.5
[M-H]-	484.025744	173.2
[M+NH4]+	503.066843	174.6
[M+K]+	523.996178	178.8
[M+H-H2O]+	468.030280	175.3
[M+HCOO]-	530.031221	187.2
[M+CH3COO]-	544.046871	231.2
[M+Na-2H]-	506.007686	165.0
[M]+	485.03247142	167.9
[M]-	485.03356858	167.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.