PubChemLite - Einecs 240-237-9 (C19H9F27O3)

Structural Information

Molecular Formula

SMILES

C=CC(=O)OCC(CC(C(C(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)(F)F)(F)F)O

InChI

InChI=1S/C19H9F27O3/c1-2-6(48)49-4-5(47)3-7(20,21)9(23,24)11(27,28)13(31,32)15(35,36)17(39,40)16(37,38)14(33,34)12(29,30)10(25,26)8(22,18(41,42)43)19(44,45)46/h2,5,47H,1,3-4H2

InChIKey

KFXCWKVNSWWAAO-UHFFFAOYSA-N

Compound name

[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,15,15,15-tetracosafluoro-2-hydroxy-14-(trifluoromethyl)pentadecyl] 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]+	799.01938	217.9
[M+Na]+	821.00132	220.4
[M-H]-	797.00482	231.3
[M+NH4]+	816.04592	231.4
[M+K]+	836.97526	236.0
[M+H-H2O]+	781.00936	204.2
[M+HCOO]-	843.01030	230.8
[M+CH3COO]-	857.02595	270.0
[M+Na-2H]-	818.98677	217.9
[M]+	798.01155	215.6
[M]-	798.01265	215.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

799.01938

217.9

[M+Na]+

821.00132

220.4

[M-H]-

797.00482

231.3

[M+NH4]+

816.04592

231.4

[M+K]+

836.97526

236.0

[M+H-H2O]+

781.00936

204.2

[M+HCOO]-

843.01030

230.8

[M+CH3COO]-

857.02595

270.0

[M+Na-2H]-

818.98677

217.9

[M]+

798.01155

215.6

[M]-

798.01265

215.6

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

Einecs 240-237-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe