CID 139598220

Ns00074563

Structural Information

Molecular Formula

C₁₂H₃F₁₉O₄

SMILES

C(C(=O)O)(C(C(C(C(C(C(C(C(C(C(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F

InChI

InChI=1S/C12H3F19O4/c13-1(2(32)33)4(14,15)6(18,19)8(22,23)10(26,27)12(30,31)11(28,29)9(24,25)7(20,21)5(16,17)3(34)35/h1H,(H,32,33)(H,34,35)

InChIKey

ZMOPKVUAUJNFPC-UHFFFAOYSA-N

Compound name

2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11-nonadecafluorododecanedioic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 571.9728 Da
Monoisotopic Mass: 5.8
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]+	572.980076	176.7
[M+Na]+	594.962018	180.9
[M-H]-	570.965524	188.9
[M+NH4]+	590.006623	188.5
[M+K]+	610.935958	191.4
[M+H-H2O]+	554.970060	165.2
[M+HCOO]-	616.971001	189.2
[M+CH3COO]-	630.986651	243.8
[M+Na-2H]-	592.947466	176.0
[M]+	571.97225142	174.0
[M]-	571.97334858	174.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.