1,4-bis(perfluorooctyl) fumarate (C20H2F34O4)

Structural Information

Molecular Formula

SMILES

C(=C/C(=O)OC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)\C(=O)OC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C20H2F34O4/c21-5(22,9(29,30)13(37,38)17(45,46)47)7(25,26)11(33,34)15(41,42)19(51,52)57-3(55)1-2-4(56)58-20(53,54)16(43,44)12(35,36)8(27,28)6(23,24)10(31,32)14(39,40)18(48,49)50/h1-2H/b2-1+

InChIKey

OGBKVDKHMNTXID-OWOJBTEDSA-N

Compound name

bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl) (E)-but-2-enedioate

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]+	952.948316	239.0
[M+Na]+	974.930258	241.1
[M-H]-	950.933764	254.1
[M+NH4]+	969.974863	253.5
[M+K]+	990.904198	256.8
[M+H-H2O]+	934.938300	226.7
[M+HCOO]-	996.939241	251.2
[M+CH3COO]-	1010.954891	276.2
[M+Na-2H]-	972.915706	241.3
[M]+	951.94049142	235.7
[M]-	951.94158858	235.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

952.948316

239.0

[M+Na]+

974.930258

241.1

[M-H]-

950.933764

254.1

[M+NH4]+

969.974863

253.5

[M+K]+

990.904198

256.8

[M+H-H2O]+

934.938300

226.7

[M+HCOO]-

996.939241

251.2

[M+CH3COO]-

1010.954891

276.2

[M+Na-2H]-

972.915706

241.3

[M]+

951.94049142

235.7

[M]-

951.94158858

235.7

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

1,4-bis(perfluorooctyl) fumarate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe