PubChemLite - 2h,8h-2-oxirane-8-pfudoa (C12H3F17O3)

Structural Information

Molecular Formula

SMILES

C(=C(/C(C(C(C(C1C(O1)(C(C(C(F)(F)F)(F)F)(F)F)F)(F)F)(F)F)(F)F)(F)F)\F)\C(=O)O

InChI

InChI=1S/C12H3F17O3/c13-2(1-3(30)31)5(14,15)8(19,20)9(21,22)6(16,17)4-7(18,32-4)10(23,24)11(25,26)12(27,28)29/h1,4H,(H,30,31)/b2-1-

InChIKey

IZAYPKWAXSOCAU-UPHRSURJSA-N

Compound name

(Z)-3,4,4,5,5,6,6,7,7-nonafluoro-7-[3-fluoro-3-(1,1,2,2,3,3,3-heptafluoropropyl)oxiran-2-yl]hept-2-enoic 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]+	518.98838	173.2
[M+Na]+	540.97032	182.1
[M-H]-	516.97382	181.7
[M+NH4]+	536.01492	184.5
[M+K]+	556.94426	187.8
[M+H-H2O]+	500.97836	156.9
[M+HCOO]-	562.97930	193.4
[M+CH3COO]-	576.99495	237.4
[M+Na-2H]-	538.95577	175.0
[M]+	517.98055	176.0
[M]-	517.98165	176.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

518.98838

173.2

[M+Na]+

540.97032

182.1

[M-H]-

516.97382

181.7

[M+NH4]+

536.01492

184.5

[M+K]+

556.94426

187.8

[M+H-H2O]+

500.97836

156.9

[M+HCOO]-

562.97930

193.4

[M+CH3COO]-

576.99495

237.4

[M+Na-2H]-

538.95577

175.0

[M]+

517.98055

176.0

[M]-

517.98165

176.0

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

2h,8h-2-oxirane-8-pfudoa

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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