PubChemLite - Methyl 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}benzoate (C17H7F17O3)

Structural Information

Molecular Formula

SMILES

COC(=O)C1=CC=C(C=C1)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/C17H7F17O3/c1-36-10(35)6-2-4-7(5-3-6)37-9(13(20,21)22)8(11(18,14(23,24)25)15(26,27)28)12(19,16(29,30)31)17(32,33)34/h2-5H,1H3

InChIKey

IQHBQABYZVSJRR-UHFFFAOYSA-N

Compound name

methyl 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]oxybenzoate

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]+	583.01968	178.6
[M+Na]+	605.00162	187.5
[M-H]-	581.00512	188.3
[M+NH4]+	600.04622	192.4
[M+K]+	620.97556	193.3
[M+H-H2O]+	565.00966	196.4
[M+HCOO]-	627.01060	197.3
[M+CH3COO]-	641.02625	246.7
[M+Na-2H]-	602.98707	178.3
[M]+	582.01185	175.8
[M]-	582.01295	175.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

583.01968

178.6

[M+Na]+

605.00162

187.5

[M-H]-

581.00512

188.3

[M+NH4]+

600.04622

192.4

[M+K]+

620.97556

193.3

[M+H-H2O]+

565.00966

196.4

[M+HCOO]-

627.01060

197.3

[M+CH3COO]-

641.02625

246.7

[M+Na-2H]-

602.98707

178.3

[M]+

582.01185

175.8

[M]-

582.01295

175.8

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

Methyl 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}benzoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe