PubChemLite - Dtxsid6048171 (C30H22ClF3N2O2)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C=C1)OC(=C2C3=CC=C(C=C3)Cl)CN(CC4=CC=CC=C4)C(=O)NC5=C(C=C(C=C5F)F)F

InChI

InChI=1S/C30H22ClF3N2O2/c1-18-7-12-26-23(13-18)28(20-8-10-21(31)11-9-20)27(38-26)17-36(16-19-5-3-2-4-6-19)30(37)35-29-24(33)14-22(32)15-25(29)34/h2-15H,16-17H2,1H3,(H,35,37)

InChIKey

GJRPAGNTTAPJCC-UHFFFAOYSA-N

Compound name

1-benzyl-1-[[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl]-3-(2,4,6-trifluorophenyl)urea

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]+	535.13948	228.6
[M+Na]+	557.12142	243.0
[M+NH4]+	552.16602	234.2
[M+K]+	573.09536	234.5
[M-H]-	533.12492	235.3
[M+Na-2H]-	555.10687	236.2
[M]+	534.13165	232.9
[M]-	534.13275	232.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.13948

228.6

[M+Na]+

557.12142

243.0

[M+NH4]+

552.16602

234.2

[M+K]+

573.09536

234.5

[M-H]-

533.12492

235.3

[M+Na-2H]-

555.10687

236.2

[M]+

534.13165

232.9

[M]-

534.13275

232.9

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

Dtxsid6048171

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe