PubChemLite - Perfluoroundecanoic acid (C11HF21O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C11HF21O2/c12-2(13,1(33)34)3(14,15)4(16,17)5(18,19)6(20,21)7(22,23)8(24,25)9(26,27)10(28,29)11(30,31)32/h(H,33,34)

InChIKey

SIDINRCMMRKXGQ-UHFFFAOYSA-N

Compound name

2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecanoic 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]+	564.97138	173.0
[M+Na]+	586.95332	177.4
[M-H]-	562.95682	183.2
[M+NH4]+	581.99792	183.7
[M+K]+	602.92726	188.3
[M+H-H2O]+	546.96136	160.8
[M+HCOO]-	608.96230	190.6
[M+CH3COO]-	622.97795	244.5
[M+Na-2H]-	584.93877	173.7
[M]+	563.96355	171.1
[M]-	563.96465	171.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

564.97138

173.0

[M+Na]+

586.95332

177.4

[M-H]-

562.95682

183.2

[M+NH4]+

581.99792

183.7

[M+K]+

602.92726

188.3

[M+H-H2O]+

546.96136

160.8

[M+HCOO]-

608.96230

190.6

[M+CH3COO]-

622.97795

244.5

[M+Na-2H]-

584.93877

173.7

[M]+

563.96355

171.1

[M]-

563.96465

171.1

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

Perfluoroundecanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe