PubChemLite - Chembl327969 (C20H16Br2O10)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(C2=C(C(=C1Br)OC)OCO2)C3=C(C(=C(C4=C3OCO4)OC)Br)C(=O)O

InChI

InChI=1S/C20H16Br2O10/c1-4-28-20(25)10-8(14-18(32-6-30-14)16(27-3)12(10)22)7-9(19(23)24)11(21)15(26-2)17-13(7)29-5-31-17/h4-6H2,1-3H3,(H,23,24)

InChIKey

SNHJAKDHLATPGY-UHFFFAOYSA-N

Compound name

6-bromo-4-(6-bromo-5-ethoxycarbonyl-7-methoxy-1,3-benzodioxol-4-yl)-7-methoxy-1,3-benzodioxole-5-carboxylic acid

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]+	574.91828	207.1
[M+Na]+	596.90022	215.4
[M-H]-	572.90372	218.5
[M+NH4]+	591.94482	216.4
[M+K]+	612.87416	208.3
[M+H-H2O]+	556.90826	215.4
[M+HCOO]-	618.90920	215.2
[M+CH3COO]-	632.92485	241.7
[M+Na-2H]-	594.88567	206.6
[M]+	573.91045	248.9
[M]-	573.91155	248.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

574.91828

207.1

[M+Na]+

596.90022

215.4

[M-H]-

572.90372

218.5

[M+NH4]+

591.94482

216.4

[M+K]+

612.87416

208.3

[M+H-H2O]+

556.90826

215.4

[M+HCOO]-

618.90920

215.2

[M+CH3COO]-

632.92485

241.7

[M+Na-2H]-

594.88567

206.6

[M]+

573.91045

248.9

[M]-

573.91155

248.9

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

Chembl327969

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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