PubChemLite - Einecs 270-579-4 (C26H18N4O6S)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=N)C(=CC3=NC4=CC=C(C=C4)NNC5=CC=C(C=C5)O)S(=O)(=O)O

InChI

InChI=1S/C26H18N4O6S/c27-24-21(37(34,35)36)13-20(22-23(24)26(33)19-4-2-1-3-18(19)25(22)32)28-14-5-7-15(8-6-14)29-30-16-9-11-17(31)12-10-16/h1-13,27,29-31H,(H,34,35,36)

InChIKey

PLDNMQTYVUGSDP-UHFFFAOYSA-N

Compound name

4-[4-[2-(4-hydroxyphenyl)hydrazinyl]phenyl]imino-1-imino-9,10-dioxoanthracene-2-sulfonic 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]+	515.10198	215.3
[M+Na]+	537.08392	224.0
[M-H]-	513.08742	225.9
[M+NH4]+	532.12852	221.3
[M+K]+	553.05786	217.9
[M+H-H2O]+	497.09196	204.5
[M+HCOO]-	559.09290	234.4
[M+CH3COO]-	573.10855	251.3
[M+Na-2H]-	535.06937	224.4
[M]+	514.09415	219.1
[M]-	514.09525	219.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.10198

215.3

[M+Na]+

537.08392

224.0

[M-H]-

513.08742

225.9

[M+NH4]+

532.12852

221.3

[M+K]+

553.05786

217.9

[M+H-H2O]+

497.09196

204.5

[M+HCOO]-

559.09290

234.4

[M+CH3COO]-

573.10855

251.3

[M+Na-2H]-

535.06937

224.4

[M]+

514.09415

219.1

[M]-

514.09525

219.1

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

Einecs 270-579-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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