PubChemLite - 74727-37-0 (C16H14N2O12S4)

Structural Information

Molecular Formula

SMILES

C1=CC2=C(C=C1S(=O)(=O)NCS(=O)(=O)O)C(=O)C3=C(C2=O)C=C(C=C3)S(=O)(=O)NCS(=O)(=O)O

InChI

InChI=1S/C16H14N2O12S4/c19-15-11-3-1-9(33(27,28)17-7-31(21,22)23)5-13(11)16(20)12-4-2-10(6-14(12)15)34(29,30)18-8-32(24,25)26/h1-6,17-18H,7-8H2,(H,21,22,23)(H,24,25,26)

InChIKey

VEYSRMNMONRAAF-UHFFFAOYSA-N

Compound name

[[9,10-dioxo-6-(sulfomethylsulfamoyl)anthracen-2-yl]sulfonylamino]methanesulfonic 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]+	554.95021	217.6
[M+Na]+	576.93215	218.4
[M-H]-	552.93565	213.2
[M+NH4]+	571.97675	219.0
[M+K]+	592.90609	211.2
[M+H-H2O]+	536.94019	211.3
[M+HCOO]-	598.94113	212.3
[M+CH3COO]-	612.95678	238.4
[M+Na-2H]-	574.91760	235.5
[M]+	553.94238	219.7
[M]-	553.94348	219.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

554.95021

217.6

[M+Na]+

576.93215

218.4

[M-H]-

552.93565

213.2

[M+NH4]+

571.97675

219.0

[M+K]+

592.90609

211.2

[M+H-H2O]+

536.94019

211.3

[M+HCOO]-

598.94113

212.3

[M+CH3COO]-

612.95678

238.4

[M+Na-2H]-

574.91760

235.5

[M]+

553.94238

219.7

[M]-

553.94348

219.7

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

74727-37-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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