PubChemLite - Einecs 246-231-2 (C15H9F19O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C15H9F19O3/c1-2-6(36)37-4-5(35)3-7(16,17)9(19,20)11(23,24)13(27,28)12(25,26)10(21,22)8(18,14(29,30)31)15(32,33)34/h2,5,35H,1,3-4H2

InChIKey

VAHMONSDBBIGFL-UHFFFAOYSA-N

Compound name

[4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-2-hydroxy-10-(trifluoromethyl)undecyl] 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]+	599.03212	186.0
[M+Na]+	621.01406	190.7
[M-H]-	597.01756	196.3
[M+NH4]+	616.05866	197.9
[M+K]+	636.98800	201.5
[M+H-H2O]+	581.02210	174.6
[M+HCOO]-	643.02304	201.1
[M+CH3COO]-	657.03869	249.0
[M+Na-2H]-	618.99951	184.6
[M]+	598.02429	183.8
[M]-	598.02539	183.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

599.03212

186.0

[M+Na]+

621.01406

190.7

[M-H]-

597.01756

196.3

[M+NH4]+

616.05866

197.9

[M+K]+

636.98800

201.5

[M+H-H2O]+

581.02210

174.6

[M+HCOO]-

643.02304

201.1

[M+CH3COO]-

657.03869

249.0

[M+Na-2H]-

618.99951

184.6

[M]+

598.02429

183.8

[M]-

598.02539

183.8

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

Einecs 246-231-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe