PubChemLite - 303093-82-5 (C34H21F3INO5)

Structural Information

Molecular Formula

SMILES

CCC1=CC2=C(C=C1OC(=O)C3=CC(=NC4=CC=CC=C43)C5=CC=CC=C5)OC(=C(C2=O)OC6=CC=C(C=C6)I)C(F)(F)F

InChI

InChI=1S/C34H21F3INO5/c1-2-19-16-25-29(43-32(34(35,36)37)31(30(25)40)42-22-14-12-21(38)13-15-22)18-28(19)44-33(41)24-17-27(20-8-4-3-5-9-20)39-26-11-7-6-10-23(24)26/h3-18H,2H2,1H3

InChIKey

HGOHRDSEQSPXBO-UHFFFAOYSA-N

Compound name

[6-ethyl-3-(4-iodophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-phenylquinoline-4-carboxylate

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]+	708.04888	254.2
[M+Na]+	730.03082	256.5
[M-H]-	706.03432	256.0
[M+NH4]+	725.07542	250.6
[M+K]+	746.00476	256.3
[M+H-H2O]+	690.03886	233.0
[M+HCOO]-	752.03980	261.0
[M+CH3COO]-	766.05545	255.2
[M+Na-2H]-	728.01627	244.4
[M]+	707.04105	254.1
[M]-	707.04215	254.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

708.04888

254.2

[M+Na]+

730.03082

256.5

[M-H]-

706.03432

256.0

[M+NH4]+

725.07542

250.6

[M+K]+

746.00476

256.3

[M+H-H2O]+

690.03886

233.0

[M+HCOO]-

752.03980

261.0

[M+CH3COO]-

766.05545

255.2

[M+Na-2H]-

728.01627

244.4

[M]+

707.04105

254.1

[M]-

707.04215

254.2

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

303093-82-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe