PubChemLite - 94159-87-2 (C14H12F17NO3)

Structural Information

Molecular Formula

SMILES

CN(CC(CC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O)CC(=O)O

InChI

InChI=1S/C14H12F17NO3/c1-32(4-6(34)35)3-5(33)2-7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)31/h5,33H,2-4H2,1H3,(H,34,35)

InChIKey

YRTGMXXBZFNZRR-UHFFFAOYSA-N

Compound name

2-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl)-methylamino]acetic acid

Related CIDs

2D Structure

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]+	566.06185	183.1
[M+Na]+	588.04379	188.9
[M-H]-	564.04729	194.4
[M+NH4]+	583.08839	194.2
[M+K]+	604.01773	198.1
[M+H-H2O]+	548.05183	172.2
[M+HCOO]-	610.05277	194.1
[M+CH3COO]-	624.06842	248.6
[M+Na-2H]-	586.02924	181.1
[M]+	565.05402	178.8
[M]-	565.05512	178.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

566.06185

183.1

[M+Na]+

588.04379

188.9

[M-H]-

564.04729

194.4

[M+NH4]+

583.08839

194.2

[M+K]+

604.01773

198.1

[M+H-H2O]+

548.05183

172.2

[M+HCOO]-

610.05277

194.1

[M+CH3COO]-

624.06842

248.6

[M+Na-2H]-

586.02924

181.1

[M]+

565.05402

178.8

[M]-

565.05512

178.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

94159-87-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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