PubChemLite - Dibromo(dimethoxy)[?]dione (C18H10Br2O9)

Structural Information

Molecular Formula

SMILES

COC1=C(C2=C(C3=C(C(=C(C4=C3OCO4)OC)Br)C(=O)OC2=O)C5=C1OCO5)Br

InChI

InChI=1S/C18H10Br2O9/c1-23-13-9(19)7-5(11-15(13)27-3-25-11)6-8(18(22)29-17(7)21)10(20)14(24-2)16-12(6)26-4-28-16/h3-4H2,1-2H3

InChIKey

VBZIRPRFNTUZEO-UHFFFAOYSA-N

Compound name

9,15-dibromo-8,16-dimethoxy-4,6,12,18,20-pentaoxapentacyclo[12.7.0.02,10.03,7.017,21]henicosa-1(14),2(10),3(7),8,15,17(21)-hexaene-11,13-dione

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]+	528.87642	193.1
[M+Na]+	550.85836	204.6
[M-H]-	526.86186	206.6
[M+NH4]+	545.90296	205.0
[M+K]+	566.83230	201.0
[M+H-H2O]+	510.86640	203.3
[M+HCOO]-	572.86734	203.1
[M+CH3COO]-	586.88299	205.2
[M+Na-2H]-	548.84381	197.0
[M]+	527.86859	232.2
[M]-	527.86969	232.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

528.87642

193.1

[M+Na]+

550.85836

204.6

[M-H]-

526.86186

206.6

[M+NH4]+

545.90296

205.0

[M+K]+

566.83230

201.0

[M+H-H2O]+

510.86640

203.3

[M+HCOO]-

572.86734

203.1

[M+CH3COO]-

586.88299

205.2

[M+Na-2H]-

548.84381

197.0

[M]+

527.86859

232.2

[M]-

527.86969

232.2

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

Dibromo(dimethoxy)[?]dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe