PubChemLite - Einecs 256-331-8 (C20H6Cl6N2O4)

Structural Information

Molecular Formula

SMILES

C1=C(C=C(C(=C1C2=NC3=C(O2)C(=C4C(=C3Cl)OC(=N4)C5=C(C(=CC(=C5)Cl)Cl)O)Cl)O)Cl)Cl

InChI

InChI=1S/C20H6Cl6N2O4/c21-5-1-7(15(29)9(23)3-5)19-27-13-11(25)18-14(12(26)17(13)31-19)28-20(32-18)8-2-6(22)4-10(24)16(8)30/h1-4,29-30H

InChIKey

OBQYONODYAYSQC-UHFFFAOYSA-N

Compound name

2,4-dichloro-6-[4,8-dichloro-2-(3,5-dichloro-2-hydroxyphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-yl]phenol

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]+	548.85318	215.1
[M+Na]+	570.83512	228.4
[M-H]-	546.83862	216.9
[M+NH4]+	565.87972	220.6
[M+K]+	586.80906	226.1
[M+H-H2O]+	530.84316	208.5
[M+HCOO]-	592.84410	203.5
[M+CH3COO]-	606.85975	220.5
[M+Na-2H]-	568.82057	208.6
[M]+	547.84535	222.1
[M]-	547.84645	222.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

548.85318

215.1

[M+Na]+

570.83512

228.4

[M-H]-

546.83862

216.9

[M+NH4]+

565.87972

220.6

[M+K]+

586.80906

226.1

[M+H-H2O]+

530.84316

208.5

[M+HCOO]-

592.84410

203.5

[M+CH3COO]-

606.85975

220.5

[M+Na-2H]-

568.82057

208.6

[M]+

547.84535

222.1

[M]-

547.84645

222.1

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

Einecs 256-331-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe