PubChemLite - Perfluoro-2,5-dimethyl-3,6-dioxanonanoic acid (C9HF17O4)

Structural Information

Molecular Formula

C₉HF₁₇O₄

SMILES

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

InChI

InChI=1S/C9HF17O4/c10-2(1(27)28,5(14,15)16)29-9(25,26)4(13,7(20,21)22)30-8(23,24)3(11,12)6(17,18)19/h(H,27,28)

InChIKey

OIVQVBDAMYDDEM-UHFFFAOYSA-N

Compound name

2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoic 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]+	496.96761	159.3
[M+Na]+	518.94955	164.1
[M-H]-	494.95305	168.4
[M+NH4]+	513.99415	169.5
[M+K]+	534.92349	171.3
[M+H-H2O]+	478.95759	149.3
[M+HCOO]-	540.95853	178.1
[M+CH3COO]-	554.97418	231.6
[M+Na-2H]-	516.93500	159.0
[M]+	495.95978	157.7
[M]-	495.96088	157.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.96761

159.3

[M+Na]+

518.94955

164.1

[M-H]-

494.95305

168.4

[M+NH4]+

513.99415

169.5

[M+K]+

534.92349

171.3

[M+H-H2O]+

478.95759

149.3

[M+HCOO]-

540.95853

178.1

[M+CH3COO]-

554.97418

231.6

[M+Na-2H]-

516.93500

159.0

[M]+

495.95978

157.7

[M]-

495.96088

157.7

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

Perfluoro-2,5-dimethyl-3,6-dioxanonanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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