PubChemLite - Ferrozine (C20H14N4O6S2)

Structural Information

Molecular Formula

SMILES

C1=CC=NC(=C1)C2=NC(=C(N=N2)C3=CC=C(C=C3)S(=O)(=O)O)C4=CC=C(C=C4)S(=O)(=O)O

InChI

InChI=1S/C20H14N4O6S2/c25-31(26,27)15-8-4-13(5-9-15)18-19(14-6-10-16(11-7-14)32(28,29)30)23-24-20(22-18)17-3-1-2-12-21-17/h1-12H,(H,25,26,27)(H,28,29,30)

InChIKey

JFVUMQYWYNDZDK-UHFFFAOYSA-N

Compound name

4-[3-pyridin-2-yl-6-(4-sulfophenyl)-1,2,4-triazin-5-yl]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]+	471.04274	206.8
[M+Na]+	493.02468	216.0
[M-H]-	469.02818	212.2
[M+NH4]+	488.06928	207.8
[M+K]+	508.99862	207.5
[M+H-H2O]+	453.03272	196.9
[M+HCOO]-	515.03366	212.2
[M+CH3COO]-	529.04931	213.3
[M+Na-2H]-	491.01013	212.5
[M]+	470.03491	209.0
[M]-	470.03601	209.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.04274

206.8

[M+Na]+

493.02468

216.0

[M-H]-

469.02818

212.2

[M+NH4]+

488.06928

207.8

[M+K]+

508.99862

207.5

[M+H-H2O]+

453.03272

196.9

[M+HCOO]-

515.03366

212.2

[M+CH3COO]-

529.04931

213.3

[M+Na-2H]-

491.01013

212.5

[M]+

470.03491

209.0

[M]-

470.03601

209.0

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

Ferrozine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe