PubChemLite - 303094-58-8 (C30H16F6O5)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)OC2=C(OC3=C(C2=O)C=CC(=C3)OC(=O)C4=CC=C(C=C4)C5=CC=C(C=C5)C(F)(F)F)C(F)(F)F

InChI

InChI=1S/C30H16F6O5/c31-29(32,33)20-12-10-18(11-13-20)17-6-8-19(9-7-17)28(38)40-22-14-15-23-24(16-22)41-27(30(34,35)36)26(25(23)37)39-21-4-2-1-3-5-21/h1-16H

InChIKey

MJKLPFXIEHAHLP-UHFFFAOYSA-N

Compound name

[4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] 4-[4-(trifluoromethyl)phenyl]benzoate

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]+	571.09748	237.7
[M+Na]+	593.07942	247.1
[M-H]-	569.08292	244.4
[M+NH4]+	588.12402	240.0
[M+K]+	609.05336	241.4
[M+H-H2O]+	553.08746	220.0
[M+HCOO]-	615.08840	247.3
[M+CH3COO]-	629.10405	250.9
[M+Na-2H]-	591.06487	237.8
[M]+	570.08965	235.3
[M]-	570.09075	235.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

571.09748

237.7

[M+Na]+

593.07942

247.1

[M-H]-

569.08292

244.4

[M+NH4]+

588.12402

240.0

[M+K]+

609.05336

241.4

[M+H-H2O]+

553.08746

220.0

[M+HCOO]-

615.08840

247.3

[M+CH3COO]-

629.10405

250.9

[M+Na-2H]-

591.06487

237.8

[M]+

570.08965

235.3

[M]-

570.09075

235.3

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

303094-58-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe