PubChemLite - Dtxsid101341309 (C18H18N4O11S3)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)N(N1)C2=CC=C(C=C2)S(=O)(=O)O)N=NC3=C(C=CC(=C3)S(=O)(=O)CCOS(=O)(=O)O)O

InChI

InChI=1S/C18H18N4O11S3/c1-11-17(18(24)22(21-11)12-2-4-13(5-3-12)35(27,28)29)20-19-15-10-14(6-7-16(15)23)34(25,26)9-8-33-36(30,31)32/h2-7,10,21,23H,8-9H2,1H3,(H,27,28,29)(H,30,31,32)

InChIKey

ITNFOAYVPZUFQE-UHFFFAOYSA-N

Compound name

4-[4-[[2-hydroxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic 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]+	563.02068	224.4
[M+Na]+	585.00262	229.1
[M-H]-	561.00612	227.6
[M+NH4]+	580.04722	224.9
[M+K]+	600.97656	222.9
[M+H-H2O]+	545.01066	217.1
[M+HCOO]-	607.01160	228.3
[M+CH3COO]-	621.02725	240.2
[M+Na-2H]-	582.98807	232.3
[M]+	562.01285	230.1
[M]-	562.01395	230.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

563.02068

224.4

[M+Na]+

585.00262

229.1

[M-H]-

561.00612

227.6

[M+NH4]+

580.04722

224.9

[M+K]+

600.97656

222.9

[M+H-H2O]+

545.01066

217.1

[M+HCOO]-

607.01160

228.3

[M+CH3COO]-

621.02725

240.2

[M+Na-2H]-

582.98807

232.3

[M]+

562.01285

230.1

[M]-

562.01395

230.1

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

Dtxsid101341309

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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