CID 138394921

Dtxsid80881359

Structural Information

Molecular Formula

C₁₂H₆F₁₇NO₃

SMILES

CN(CC(=O)O)C(=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/C12H6F17NO3/c1-30(2-3(31)32)4(33)5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)29/h2H2,1H3,(H,31,32)

InChIKey

LOSWPTILHZDHDR-UHFFFAOYSA-N

Compound name

2-[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoyl(methyl)amino]acetic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 535.0076 Da
Monoisotopic Mass: 5.1
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]+	536.014876	176.5
[M+Na]+	557.996818	184.1
[M-H]-	534.000324	189.4
[M+NH4]+	553.041423	189.9
[M+K]+	573.970758	192.1
[M+H-H2O]+	518.004860	167.0
[M+HCOO]-	580.005801	190.3
[M+CH3COO]-	594.021451	244.3
[M+Na-2H]-	555.982266	176.3
[M]+	535.00705142	173.3
[M]-	535.00814858	173.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.