PubChemLite - Nsc 56209 (C16H14N4O8S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)/C=N/NC(=O)C(=O)N/N=C/C2=CC=CC=C2S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C16H14N4O8S2/c21-15(19-17-9-11-5-1-3-7-13(11)29(23,24)25)16(22)20-18-10-12-6-2-4-8-14(12)30(26,27)28/h1-10H,(H,19,21)(H,20,22)(H,23,24,25)(H,26,27,28)/b17-9+,18-10+

InChIKey

PSIPRBAMXSXXSY-BEQMOXJMSA-N

Compound name

2-[(E)-[[2-oxo-2-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]acetyl]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]+	455.03258	198.3
[M+Na]+	477.01452	201.3
[M-H]-	453.01802	203.1
[M+NH4]+	472.05912	204.5
[M+K]+	492.98846	196.7
[M+H-H2O]+	437.02256	188.9
[M+HCOO]-	499.02350	212.1
[M+CH3COO]-	513.03915	229.9
[M+Na-2H]-	474.99997	205.1
[M]+	454.02475	200.8
[M]-	454.02585	200.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.03258

198.3

[M+Na]+

477.01452

201.3

[M-H]-

453.01802

203.1

[M+NH4]+

472.05912

204.5

[M+K]+

492.98846

196.7

[M+H-H2O]+

437.02256

188.9

[M+HCOO]-

499.02350

212.1

[M+CH3COO]-

513.03915

229.9

[M+Na-2H]-

474.99997

205.1

[M]+

454.02475

200.8

[M]-

454.02585

200.8

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

Nsc 56209

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe