PubChemLite - Dtxsid201034208 (C10H2F18O7)

Structural Information

Molecular Formula

SMILES

C(C(C(=O)O)(F)F)(C(OC(C(OC(OC(OC(OC(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F

InChI

InChI=1S/C10H2F18O7/c11-1(3(12,13)2(29)30)4(14,15)31-5(16,17)6(18,19)32-8(23,24)34-10(27,28)35-9(25,26)33-7(20,21)22/h1H,(H,29,30)

InChIKey

KRWYDNDKVGFTJX-UHFFFAOYSA-N

Compound name

4-[2-[[[difluoro(trifluoromethoxy)methoxy]-difluoromethoxy]-difluoromethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2,3,4,4-pentafluorobutanoic 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]+	576.95858	170.7
[M+Na]+	598.94052	174.1
[M-H]-	574.94402	181.9
[M+NH4]+	593.98512	183.8
[M+K]+	614.91446	182.5
[M+H-H2O]+	558.94856	161.3
[M+HCOO]-	620.94950	186.2
[M+CH3COO]-	634.96515	243.0
[M+Na-2H]-	596.92597	169.4
[M]+	575.95075	169.0
[M]-	575.95185	169.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

576.95858

170.7

[M+Na]+

598.94052

174.1

[M-H]-

574.94402

181.9

[M+NH4]+

593.98512

183.8

[M+K]+

614.91446

182.5

[M+H-H2O]+

558.94856

161.3

[M+HCOO]-

620.94950

186.2

[M+CH3COO]-

634.96515

243.0

[M+Na-2H]-

596.92597

169.4

[M]+

575.95075

169.0

[M]-

575.95185

169.0

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

Dtxsid201034208

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe