PubChemLite - Red 21 (C20H8Br4O5)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)C2=C3C=C(C(=O)C(=C3OC4=C(C(=C(C=C24)Br)O)Br)Br)Br)C(=O)O

InChI

InChI=1S/C20H8Br4O5/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25/h1-6,25H,(H,27,28)

InChIKey

AZXGXVQWEUFULR-UHFFFAOYSA-N

Compound name

2-(2,4,5,7-tetrabromo-3-hydroxy-6-oxoxanthen-9-yl)benzoic 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]+	644.71778	172.6
[M+Na]+	666.69972	176.4
[M-H]-	642.70322	177.1
[M+NH4]+	661.74432	179.0
[M+K]+	682.67366	166.7
[M+H-H2O]+	626.70776	189.5
[M+HCOO]-	688.70870	175.2
[M+CH3COO]-	702.72435	178.1
[M+Na-2H]-	664.68517	172.9
[M]+	643.70995	211.4
[M]-	643.71105	211.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

644.71778

172.6

[M+Na]+

666.69972

176.4

[M-H]-

642.70322

177.1

[M+NH4]+

661.74432

179.0

[M+K]+

682.67366

166.7

[M+H-H2O]+

626.70776

189.5

[M+HCOO]-

688.70870

175.2

[M+CH3COO]-

702.72435

178.1

[M+Na-2H]-

664.68517

172.9

[M]+

643.70995

211.4

[M]-

643.71105

211.4

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

Red 21

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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