PubChemLite - Spiro[isobenzofuran-1(3h),9'-[9h]xanthen]-3-one, 4',5'-dibromo-3',6'-dihydroxy-2',7'-dinitro- (C20H8Br2N2O9)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=O)OC23C4=CC(=C(C(=C4OC5=C(C(=C(C=C35)[N+](=O)[O-])O)Br)Br)O)[N+](=O)[O-]

InChI

InChI=1S/C20H8Br2N2O9/c21-13-15(25)11(23(28)29)5-9-17(13)32-18-10(6-12(24(30)31)16(26)14(18)22)20(9)8-4-2-1-3-7(8)19(27)33-20/h1-6,25-26H

InChIKey

ZBQZBWKNGDEDOA-UHFFFAOYSA-N

Compound name

4',5'-dibromo-3',6'-dihydroxy-2',7'-dinitrospiro[2-benzofuran-3,9'-xanthene]-1-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]+	578.86698	215.2
[M+Na]+	600.84892	220.7
[M-H]-	576.85242	223.7
[M+NH4]+	595.89352	224.3
[M+K]+	616.82286	204.1
[M+H-H2O]+	560.85696	225.9
[M+HCOO]-	622.85790	223.1
[M+CH3COO]-	636.87355	232.3
[M+Na-2H]-	598.83437	221.8
[M]+	577.85915	249.3
[M]-	577.86025	249.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

578.86698

215.2

[M+Na]+

600.84892

220.7

[M-H]-

576.85242

223.7

[M+NH4]+

595.89352

224.3

[M+K]+

616.82286

204.1

[M+H-H2O]+

560.85696

225.9

[M+HCOO]-

622.85790

223.1

[M+CH3COO]-

636.87355

232.3

[M+Na-2H]-

598.83437

221.8

[M]+

577.85915

249.3

[M]-

577.86025

249.3

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

Spiro[isobenzofuran-1(3h),9'-[9h]xanthen]-3-one, 4',5'-dibromo-3',6'-dihydroxy-2',7'-dinitro-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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