PubChemLite - Einecs 269-932-5 (C26H18N4O6S)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1N=NC2=CC(=C(C=C2)O)C(=O)O)SC3=CC=C(C=C3)N=NC4=CC(=C(C=C4)O)C(=O)O

InChI

InChI=1S/C26H18N4O6S/c31-23-11-5-17(13-21(23)25(33)34)29-27-15-1-7-19(8-2-15)37-20-9-3-16(4-10-20)28-30-18-6-12-24(32)22(14-18)26(35)36/h1-14,31-32H,(H,33,34)(H,35,36)

InChIKey

KPDMSHIPXXAVNZ-UHFFFAOYSA-N

Compound name

5-[[4-[4-[(3-carboxy-4-hydroxyphenyl)diazenyl]phenyl]sulfanylphenyl]diazenyl]-2-hydroxybenzoic 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	218.7
[M+Na]+	537.08392	222.9
[M-H]-	513.08742	231.1
[M+NH4]+	532.12852	222.6
[M+K]+	553.05786	218.7
[M+H-H2O]+	497.09196	206.3
[M+HCOO]-	559.09290	239.5
[M+CH3COO]-	573.10855	252.2
[M+Na-2H]-	535.06937	220.9
[M]+	514.09415	222.2
[M]-	514.09525	222.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.10198

218.7

[M+Na]+

537.08392

222.9

[M-H]-

513.08742

231.1

[M+NH4]+

532.12852

222.6

[M+K]+

553.05786

218.7

[M+H-H2O]+

497.09196

206.3

[M+HCOO]-

559.09290

239.5

[M+CH3COO]-

573.10855

252.2

[M+Na-2H]-

535.06937

220.9

[M]+

514.09415

222.2

[M]-

514.09525

222.2

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

Einecs 269-932-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe