CID 163324817

3-(2-(perfluorohexyl)ethylsulfonylamino)propanoic acid

Structural Information

Molecular Formula

C₁₁H₁₀F₁₃NO₄S

SMILES

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

InChI

InChI=1S/C11H10F13NO4S/c12-6(13,2-4-30(28,29)25-3-1-5(26)27)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h25H,1-4H2,(H,26,27)

InChIKey

PFQMXWGWLBXTCF-UHFFFAOYSA-N

Compound name

3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonylamino)propanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 499.0123 Da
Monoisotopic Mass: 3.7
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]+	500.019576	170.3
[M+Na]+	522.001518	175.1
[M-H]-	498.005024	177.0
[M+NH4]+	517.046123	178.1
[M+K]+	537.975458	180.5
[M+H-H2O]+	482.009560	159.6
[M+HCOO]-	544.010501	186.8
[M+CH3COO]-	558.026151	232.7
[M+Na-2H]-	519.986966	166.7
[M]+	499.01175142	169.0
[M]-	499.01284858	169.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.