PubChemLite - 176702-76-4 (C13H8F17NO4)

Structural Information

Molecular Formula

SMILES

C1COCCN1C(=O)C(C(F)(F)F)(OC(C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F)F

InChI

InChI=1S/C13H8F17NO4/c14-6(9(18,19)20,5(32)31-1-3-33-4-2-31)34-13(29,30)8(17,11(24,25)26)35-12(27,28)7(15,16)10(21,22)23/h1-4H2

InChIKey

SDCKSDMRHLPCBU-UHFFFAOYSA-N

Compound name

2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]-1-morpholin-4-ylpropan-1-one

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]+	566.02548	169.2
[M+Na]+	588.00742	178.4
[M-H]-	564.01092	180.0
[M+NH4]+	583.05202	182.8
[M+K]+	603.98136	183.5
[M+H-H2O]+	548.01546	193.4
[M+HCOO]-	610.01640	196.7
[M+CH3COO]-	624.03205	242.7
[M+Na-2H]-	585.99287	213.3
[M]+	565.01765	169.7
[M]-	565.01875	169.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

566.02548

169.2

[M+Na]+

588.00742

178.4

[M-H]-

564.01092

180.0

[M+NH4]+

583.05202

182.8

[M+K]+

603.98136

183.5

[M+H-H2O]+

548.01546

193.4

[M+HCOO]-

610.01640

196.7

[M+CH3COO]-

624.03205

242.7

[M+Na-2H]-

585.99287

213.3

[M]+

565.01765

169.7

[M]-

565.01875

169.7

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

176702-76-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe