PubChemLite - Nsc692751 (C24H21BrCl2O6)

Structural Information

Molecular Formula

SMILES

CC1(OC2=C(C=C(C=C2Cl)C(=CCCBr)C3=CC4=C(C(=C3)Cl)OC(OC4=O)(C)C)C(=O)O1)C

InChI

InChI=1S/C24H21BrCl2O6/c1-23(2)30-19-15(21(28)32-23)8-12(10-17(19)26)14(6-5-7-25)13-9-16-20(18(27)11-13)31-24(3,4)33-22(16)29/h6,8-11H,5,7H2,1-4H3

InChIKey

XJMUIRCKKLBSBS-UHFFFAOYSA-N

Compound name

6-[4-bromo-1-(8-chloro-2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)but-1-enyl]-8-chloro-2,2-dimethyl-1,3-benzodioxin-4-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]+	554.99715	215.4
[M+Na]+	576.97909	228.7
[M-H]-	552.98259	227.8
[M+NH4]+	572.02369	226.9
[M+K]+	592.95303	220.9
[M+H-H2O]+	536.98713	215.1
[M+HCOO]-	598.98807	215.7
[M+CH3COO]-	613.00372	226.1
[M+Na-2H]-	574.96454	218.5
[M]+	553.98932	243.0
[M]-	553.99042	243.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

554.99715

215.4

[M+Na]+

576.97909

228.7

[M-H]-

552.98259

227.8

[M+NH4]+

572.02369

226.9

[M+K]+

592.95303

220.9

[M+H-H2O]+

536.98713

215.1

[M+HCOO]-

598.98807

215.7

[M+CH3COO]-

613.00372

226.1

[M+Na-2H]-

574.96454

218.5

[M]+

553.98932

243.0

[M]-

553.99042

243.0

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

Nsc692751

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe