PubChemLite - Nsc 55736 (C16H14N4O10S2)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1/C=N/NC(=O)C(=O)N/N=C/C2=CC(=C(C=C2)O)S(=O)(=O)O)S(=O)(=O)O)O

InChI

InChI=1S/C16H14N4O10S2/c21-11-3-1-9(5-13(11)31(25,26)27)7-17-19-15(23)16(24)20-18-8-10-2-4-12(22)14(6-10)32(28,29)30/h1-8,21-22H,(H,19,23)(H,20,24)(H,25,26,27)(H,28,29,30)/b17-7+,18-8+

InChIKey

QSUYOHYKSJFDQT-ZEELXFFVSA-N

Compound name

2-hydroxy-5-[(E)-[[2-[(2E)-2-[(4-hydroxy-3-sulfophenyl)methylidene]hydrazinyl]-2-oxoacetyl]hydrazinylidene]methyl]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]+	487.02242	201.1
[M+Na]+	509.00436	203.2
[M-H]-	485.00786	203.3
[M+NH4]+	504.04896	204.5
[M+K]+	524.97830	199.2
[M+H-H2O]+	469.01240	191.9
[M+HCOO]-	531.01334	212.0
[M+CH3COO]-	545.02899	234.2
[M+Na-2H]-	506.98981	207.4
[M]+	486.01459	203.3
[M]-	486.01569	203.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.02242

201.1

[M+Na]+

509.00436

203.2

[M-H]-

485.00786

203.3

[M+NH4]+

504.04896

204.5

[M+K]+

524.97830

199.2

[M+H-H2O]+

469.01240

191.9

[M+HCOO]-

531.01334

212.0

[M+CH3COO]-

545.02899

234.2

[M+Na-2H]-

506.98981

207.4

[M]+

486.01459

203.3

[M]-

486.01569

203.3

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

Nsc 55736

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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