Perfluorononanoic acid (C9HF17O2)

Structural Information

Molecular Formula

C₉HF₁₇O₂

SMILES

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)O

InChI

InChI=1S/C9HF17O2/c10-2(11,1(27)28)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)26/h(H,27,28)

InChIKey

UZUFPBIDKMEQEQ-UHFFFAOYSA-N

Compound name

2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoic 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]+	464.977796	157.1
[M+Na]+	486.959738	162.8
[M-H]-	462.963244	165.0
[M+NH4]+	482.004343	166.1
[M+K]+	502.933678	170.1
[M+H-H2O]+	446.967780	146.9
[M+HCOO]-	508.968721	175.7
[M+CH3COO]-	522.984371	229.4
[M+Na-2H]-	484.945186	157.3
[M]+	463.96997142	155.4
[M]-	463.97106858	155.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.977796

157.1

[M+Na]+

486.959738

162.8

[M-H]-

462.963244

165.0

[M+NH4]+

482.004343

166.1

[M+K]+

502.933678

170.1

[M+H-H2O]+

446.967780

146.9

[M+HCOO]-

508.968721

175.7

[M+CH3COO]-

522.984371

229.4

[M+Na-2H]-

484.945186

157.3

[M]+

463.96997142

155.4

[M]-

463.97106858

155.4

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

Perfluorononanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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