PubChemLite - Dtxsid90778468 (C16H12N2O11S3)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)N=NC2=C(C3=C(C=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)O)O)S(=O)(=O)O

InChI

InChI=1S/C16H12N2O11S3/c19-11-7-9(30(21,22)23)5-8-6-13(32(27,28)29)15(16(20)14(8)11)18-17-10-3-1-2-4-12(10)31(24,25)26/h1-7,19-20H,(H,21,22,23)(H,24,25,26)(H,27,28,29)

InChIKey

PSFQVBMOZXPODT-UHFFFAOYSA-N

Compound name

4,5-dihydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic 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]+	504.96761	204.6
[M+Na]+	526.94955	208.8
[M-H]-	502.95305	205.2
[M+NH4]+	521.99415	207.9
[M+K]+	542.92349	203.2
[M+H-H2O]+	486.95759	197.2
[M+HCOO]-	548.95853	206.9
[M+CH3COO]-	562.97418	230.8
[M+Na-2H]-	524.93500	216.5
[M]+	503.95978	208.8
[M]-	503.96088	208.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

504.96761

204.6

[M+Na]+

526.94955

208.8

[M-H]-

502.95305

205.2

[M+NH4]+

521.99415

207.9

[M+K]+

542.92349

203.2

[M+H-H2O]+

486.95759

197.2

[M+HCOO]-

548.95853

206.9

[M+CH3COO]-

562.97418

230.8

[M+Na-2H]-

524.93500

216.5

[M]+

503.95978

208.8

[M]-

503.96088

208.8

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

Dtxsid90778468

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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