PubChemLite - 52956-81-7 (C16H7F23O2)

Structural Information

Molecular Formula

SMILES

C=CC(=O)OCCC(C(C(C(C(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C16H7F23O2/c1-2-5(40)41-4-3-6(17,18)8(20,21)10(24,25)12(28,29)14(32,33)13(30,31)11(26,27)9(22,23)7(19,15(34,35)36)16(37,38)39/h2H,1,3-4H2

InChIKey

SFACOKSPHOGYDO-UHFFFAOYSA-N

Compound name

[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-icosafluoro-11-(trifluoromethyl)dodecyl] prop-2-enoate

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]+	669.01518	196.1
[M+Na]+	690.99712	200.5
[M-H]-	667.00062	207.2
[M+NH4]+	686.04172	209.1
[M+K]+	706.97106	213.6
[M+H-H2O]+	651.00516	183.7
[M+HCOO]-	713.00610	213.5
[M+CH3COO]-	727.02175	259.2
[M+Na-2H]-	688.98257	196.2
[M]+	668.00735	194.6
[M]-	668.00845	194.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

669.01518

196.1

[M+Na]+

690.99712

200.5

[M-H]-

667.00062

207.2

[M+NH4]+

686.04172

209.1

[M+K]+

706.97106

213.6

[M+H-H2O]+

651.00516

183.7

[M+HCOO]-

713.00610

213.5

[M+CH3COO]-

727.02175

259.2

[M+Na-2H]-

688.98257

196.2

[M]+

668.00735

194.6

[M]-

668.00845

194.6

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

52956-81-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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