PubChemLite - 4-{[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxy}benzoic acid (C16H5F17O3)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C(=O)O)OC(=C(C(C(F)(F)F)(C(F)(F)F)F)C(C(F)(F)F)(C(F)(F)F)F)C(F)(F)F

InChI

InChI=1S/C16H5F17O3/c17-10(13(22,23)24,14(25,26)27)7(11(18,15(28,29)30)16(31,32)33)8(12(19,20)21)36-6-3-1-5(2-4-6)9(34)35/h1-4H,(H,34,35)

InChIKey

WZYJANZQIJZYAB-UHFFFAOYSA-N

Compound name

4-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxybenzoic 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]+	569.00398	173.1
[M+Na]+	590.98592	181.2
[M-H]-	566.98942	182.6
[M+NH4]+	586.03052	185.0
[M+K]+	606.95986	212.1
[M+H-H2O]+	550.99396	191.6
[M+HCOO]-	612.99490	190.7
[M+CH3COO]-	627.01055	242.7
[M+Na-2H]-	588.97137	206.7
[M]+	567.99615	169.3
[M]-	567.99725	169.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

569.00398

173.1

[M+Na]+

590.98592

181.2

[M-H]-

566.98942

182.6

[M+NH4]+

586.03052

185.0

[M+K]+

606.95986

212.1

[M+H-H2O]+

550.99396

191.6

[M+HCOO]-

612.99490

190.7

[M+CH3COO]-

627.01055

242.7

[M+Na-2H]-

588.97137

206.7

[M]+

567.99615

169.3

[M]-

567.99725

169.3

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

4-{[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxy}benzoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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