PubChemLite - Flocoumafen (C33H25F3O4)

Structural Information

Molecular Formula

SMILES

C1C(CC2=CC=CC=C2C1C3=C(C4=CC=CC=C4OC3=O)O)C5=CC=C(C=C5)OCC6=CC=C(C=C6)C(F)(F)F

InChI

InChI=1S/C33H25F3O4/c34-33(35,36)24-13-9-20(10-14-24)19-39-25-15-11-21(12-16-25)23-17-22-5-1-2-6-26(22)28(18-23)30-31(37)27-7-3-4-8-29(27)40-32(30)38/h1-16,23,28,37H,17-19H2

InChIKey

KKBGNYHHEIAGOH-UHFFFAOYSA-N

Compound name

4-hydroxy-3-[3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]chromen-2-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]+	543.17778	236.2
[M+Na]+	565.15972	243.2
[M-H]-	541.16322	245.1
[M+NH4]+	560.20432	239.8
[M+K]+	581.13366	236.3
[M+H-H2O]+	525.16776	220.0
[M+HCOO]-	587.16870	245.3
[M+CH3COO]-	601.18435	241.4
[M+Na-2H]-	563.14517	235.9
[M]+	542.16995	232.8
[M]-	542.17105	232.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

543.17778

236.2

[M+Na]+

565.15972

243.2

[M-H]-

541.16322

245.1

[M+NH4]+

560.20432

239.8

[M+K]+

581.13366

236.3

[M+H-H2O]+

525.16776

220.0

[M+HCOO]-

587.16870

245.3

[M+CH3COO]-

601.18435

241.4

[M+Na-2H]-

563.14517

235.9

[M]+

542.16995

232.8

[M]-

542.17105

232.8

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

Flocoumafen

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe