PubChemLite - 53005-05-3 (C16H10N2O6S4)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1N=C=S)S(=O)(=O)O)C=CC2=C(C=C(C=C2)N=C=S)S(=O)(=O)O

InChI

InChI=1S/C16H10N2O6S4/c19-27(20,21)15-7-13(17-9-25)5-3-11(15)1-2-12-4-6-14(18-10-26)8-16(12)28(22,23)24/h1-8H,(H,19,20,21)(H,22,23,24)

InChIKey

YSCNMFDFYJUPEF-UHFFFAOYSA-N

Compound name

5-isothiocyanato-2-[2-(4-isothiocyanato-2-sulfophenyl)ethenyl]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]+	454.94945	208.5
[M+Na]+	476.93139	214.6
[M-H]-	452.93489	210.8
[M+NH4]+	471.97599	215.1
[M+K]+	492.90533	201.3
[M+H-H2O]+	436.93943	199.8
[M+HCOO]-	498.94037	210.0
[M+CH3COO]-	512.95602	224.8
[M+Na-2H]-	474.91684	212.8
[M]+	453.94162	207.5
[M]-	453.94272	207.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.94945

208.5

[M+Na]+

476.93139

214.6

[M-H]-

452.93489

210.8

[M+NH4]+

471.97599

215.1

[M+K]+

492.90533

201.3

[M+H-H2O]+

436.93943

199.8

[M+HCOO]-

498.94037

210.0

[M+CH3COO]-

512.95602

224.8

[M+Na-2H]-

474.91684

212.8

[M]+

453.94162

207.5

[M]-

453.94272

207.5

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

53005-05-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe