PubChemLite - 882219-08-1 (C28H20F4N2O4)

Structural Information

Molecular Formula

SMILES

CCC1=CC2=C(C=C1OCC3=CN(N=C3)C4=CC=CC=C4)OC(=C(C2=O)OC5=CC=C(C=C5)F)C(F)(F)F

InChI

InChI=1S/C28H20F4N2O4/c1-2-18-12-22-24(13-23(18)36-16-17-14-33-34(15-17)20-6-4-3-5-7-20)38-27(28(30,31)32)26(25(22)35)37-21-10-8-19(29)9-11-21/h3-15H,2,16H2,1H3

InChIKey

VVEMEFQTEVYCOX-UHFFFAOYSA-N

Compound name

6-ethyl-3-(4-fluorophenoxy)-7-[(1-phenylpyrazol-4-yl)methoxy]-2-(trifluoromethyl)chromen-4-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]+	525.14318	228.4
[M+Na]+	547.12512	239.8
[M-H]-	523.12862	236.3
[M+NH4]+	542.16972	232.5
[M+K]+	563.09906	232.8
[M+H-H2O]+	507.13316	212.5
[M+HCOO]-	569.13410	242.7
[M+CH3COO]-	583.14975	236.0
[M+Na-2H]-	545.11057	227.7
[M]+	524.13535	231.8
[M]-	524.13645	231.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

525.14318

228.4

[M+Na]+

547.12512

239.8

[M-H]-

523.12862

236.3

[M+NH4]+

542.16972

232.5

[M+K]+

563.09906

232.8

[M+H-H2O]+

507.13316

212.5

[M+HCOO]-

569.13410

242.7

[M+CH3COO]-

583.14975

236.0

[M+Na-2H]-

545.11057

227.7

[M]+

524.13535

231.8

[M]-

524.13645

231.8

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

882219-08-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe