PubChemLite - Einecs 233-375-6 (C20H11BrClNO8S3)

Structural Information

Molecular Formula

SMILES

C1=CC2=C(C(=C1)Cl)C3=C(C=C2)C(=C(S3)C4=C(C5=C(N4)C=CC(=C5)Br)OS(=O)(=O)O)OS(=O)(=O)O

InChI

InChI=1S/C20H11BrClNO8S3/c21-10-5-7-14-12(8-10)17(30-33(24,25)26)16(23-14)20-18(31-34(27,28)29)11-6-4-9-2-1-3-13(22)15(9)19(11)32-20/h1-8,23H,(H,24,25,26)(H,27,28,29)

InChIKey

GULXGEDAKSLDJB-UHFFFAOYSA-N

Compound name

[5-bromo-2-(9-chloro-3-sulfooxybenzo[g][1]benzothiol-2-yl)-1H-indol-3-yl] hydrogen sulfate

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]+	603.85915	204.1
[M+Na]+	625.84109	219.4
[M-H]-	601.84459	212.4
[M+NH4]+	620.88569	216.6
[M+K]+	641.81503	207.7
[M+H-H2O]+	585.84913	210.0
[M+HCOO]-	647.85007	203.8
[M+CH3COO]-	661.86572	214.8
[M+Na-2H]-	623.82654	214.7
[M]+	602.85132	233.9
[M]-	602.85242	233.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

603.85915

204.1

[M+Na]+

625.84109

219.4

[M-H]-

601.84459

212.4

[M+NH4]+

620.88569

216.6

[M+K]+

641.81503

207.7

[M+H-H2O]+

585.84913

210.0

[M+HCOO]-

647.85007

203.8

[M+CH3COO]-

661.86572

214.8

[M+Na-2H]-

623.82654

214.7

[M]+

602.85132

233.9

[M]-

602.85242

233.9

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

Einecs 233-375-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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