PubChemLite - Acid fuchsine fb (C20H19N3O9S3)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C2=CC(=C(C=C2)N)S(=O)(=O)O)C3=CC(=C(C=C3)N)S(=O)(=O)O)C=C(C1=N)S(=O)(=O)O

InChI

InChI=1S/C20H19N3O9S3/c1-10-6-13(9-18(20(10)23)35(30,31)32)19(11-2-4-14(21)16(7-11)33(24,25)26)12-3-5-15(22)17(8-12)34(27,28)29/h2-9,23H,21-22H2,1H3,(H,24,25,26)(H,27,28,29)(H,30,31,32)

InChIKey

FKDGKTNDRAXENR-UHFFFAOYSA-N

Compound name

3-[bis(4-amino-3-sulfophenyl)methylidene]-6-imino-5-methylcyclohexa-1,4-diene-1-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]+	542.03558	216.2
[M+Na]+	564.01752	218.5
[M-H]-	540.02102	217.3
[M+NH4]+	559.06212	216.4
[M+K]+	579.99146	210.3
[M+H-H2O]+	524.02556	207.9
[M+HCOO]-	586.02650	215.9
[M+CH3COO]-	600.04215	242.5
[M+Na-2H]-	562.00297	221.8
[M]+	541.02775	213.0
[M]-	541.02885	213.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

542.03558

216.2

[M+Na]+

564.01752

218.5

[M-H]-

540.02102

217.3

[M+NH4]+

559.06212

216.4

[M+K]+

579.99146

210.3

[M+H-H2O]+

524.02556

207.9

[M+HCOO]-

586.02650

215.9

[M+CH3COO]-

600.04215

242.5

[M+Na-2H]-

562.00297

221.8

[M]+

541.02775

213.0

[M]-

541.02885

213.0

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

Acid fuchsine fb

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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