PubChemLite - C.i. acid red 41 (C20H14N2O13S4)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)O)N=NC3=C(C(=CC4=CC(=CC(=C43)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)O

InChI

InChI=1S/C20H14N2O13S4/c23-20-17(39(33,34)35)8-10-7-11(36(24,25)26)9-16(38(30,31)32)18(10)19(20)22-21-14-5-6-15(37(27,28)29)13-4-2-1-3-12(13)14/h1-9,23H,(H,24,25,26)(H,27,28,29)(H,30,31,32)(H,33,34,35)

InChIKey

UUPBQQMLCZXWSG-UHFFFAOYSA-N

Compound name

7-hydroxy-8-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-1,3,6-trisulfonic 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]+	618.94515	230.2
[M+Na]+	640.92709	231.8
[M-H]-	616.93059	228.5
[M+NH4]+	635.97169	228.6
[M+K]+	656.90103	226.0
[M+H-H2O]+	600.93513	222.7
[M+HCOO]-	662.93607	226.3
[M+CH3COO]-	676.95172	248.8
[M+Na-2H]-	638.91254	235.3
[M]+	617.93732	234.2
[M]-	617.93842	234.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

618.94515

230.2

[M+Na]+

640.92709

231.8

[M-H]-

616.93059

228.5

[M+NH4]+

635.97169

228.6

[M+K]+

656.90103

226.0

[M+H-H2O]+

600.93513

222.7

[M+HCOO]-

662.93607

226.3

[M+CH3COO]-

676.95172

248.8

[M+Na-2H]-

638.91254

235.3

[M]+

617.93732

234.2

[M]-

617.93842

234.2

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

C.i. acid red 41

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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