PubChemLite - 178167-72-1 (C13H10F17NO3)

Structural Information

Molecular Formula

SMILES

CCCCNC(=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/C13H10F17NO3/c1-2-3-4-31-5(32)6(14,9(18,19)20)33-13(29,30)8(17,11(24,25)26)34-12(27,28)7(15,16)10(21,22)23/h2-4H2,1H3,(H,31,32)

InChIKey

YOWKRWQKPXEGCO-UHFFFAOYSA-N

Compound name

N-butyl-2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanamide

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]+	552.04622	177.3
[M+Na]+	574.02816	183.6
[M-H]-	550.03166	186.9
[M+NH4]+	569.07276	187.9
[M+K]+	590.00210	191.3
[M+H-H2O]+	534.03620	166.7
[M+HCOO]-	596.03714	194.5
[M+CH3COO]-	610.05279	245.5
[M+Na-2H]-	572.01361	175.7
[M]+	551.03839	174.0
[M]-	551.03949	174.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

552.04622

177.3

[M+Na]+

574.02816

183.6

[M-H]-

550.03166

186.9

[M+NH4]+

569.07276

187.9

[M+K]+

590.00210

191.3

[M+H-H2O]+

534.03620

166.7

[M+HCOO]-

596.03714

194.5

[M+CH3COO]-

610.05279

245.5

[M+Na-2H]-

572.01361

175.7

[M]+

551.03839

174.0

[M]-

551.03949

174.0

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

178167-72-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe