PubChemLite - 4'-hydroxy[1,1'-biphenyl]-4-yl 2-[difluoro(2,2,3,3,5,5,6,6-octafluoro-4-morpholinyl)methyl]-2,3,3,3-tetrafluoropropanoate (C20H9F14NO4)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C2=CC=C(C=C2)OC(=O)C(C(N3C(C(OC(C3(F)F)(F)F)(F)F)(F)F)(F)F)(C(F)(F)F)F)O

InChI

InChI=1S/C20H9F14NO4/c21-14(15(22,23)24,13(37)38-12-7-3-10(4-8-12)9-1-5-11(36)6-2-9)16(25,26)35-17(27,28)19(31,32)39-20(33,34)18(35,29)30/h1-8,36H

InChIKey

DJAOEKZXQIPPOC-UHFFFAOYSA-N

Compound name

[4-(4-hydroxyphenyl)phenyl] 2-[difluoro-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)methyl]-2,3,3,3-tetrafluoropropanoate

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]+	594.03808	221.0
[M+Na]+	616.02002	234.6
[M-H]-	592.02352	213.8
[M+NH4]+	611.06462	228.5
[M+K]+	631.99396	230.1
[M+H-H2O]+	576.02806	204.5
[M+HCOO]-	638.02900	217.7
[M+CH3COO]-	652.04465	248.2
[M+Na-2H]-	614.00547	221.5
[M]+	593.03025	205.2
[M]-	593.03135	205.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

594.03808

221.0

[M+Na]+

616.02002

234.6

[M-H]-

592.02352

213.8

[M+NH4]+

611.06462

228.5

[M+K]+

631.99396

230.1

[M+H-H2O]+

576.02806

204.5

[M+HCOO]-

638.02900

217.7

[M+CH3COO]-

652.04465

248.2

[M+Na-2H]-

614.00547

221.5

[M]+

593.03025

205.2

[M]-

593.03135

205.2

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

4'-hydroxy[1,1'-biphenyl]-4-yl 2-[difluoro(2,2,3,3,5,5,6,6-octafluoro-4-morpholinyl)methyl]-2,3,3,3-tetrafluoropropanoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe