PubChemLite - Acid red 1 free acid (C18H15N3O8S2)

Structural Information

Molecular Formula

SMILES

CC(=O)NC1=C2C(=CC(=C1)S(=O)(=O)O)C=C(C(=C2O)N=NC3=CC=CC=C3)S(=O)(=O)O

InChI

InChI=1S/C18H15N3O8S2/c1-10(22)19-14-9-13(30(24,25)26)7-11-8-15(31(27,28)29)17(18(23)16(11)14)21-20-12-5-3-2-4-6-12/h2-9,23H,1H3,(H,19,22)(H,24,25,26)(H,27,28,29)

InChIKey

RSNSKUBBVCGSND-UHFFFAOYSA-N

Compound name

5-acetamido-4-hydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonic 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]+	466.03734	199.3
[M+Na]+	488.01928	204.9
[M-H]-	464.02278	204.3
[M+NH4]+	483.06388	206.4
[M+K]+	503.99322	200.5
[M+H-H2O]+	448.02732	191.1
[M+HCOO]-	510.02826	210.5
[M+CH3COO]-	524.04391	233.0
[M+Na-2H]-	486.00473	207.5
[M]+	465.02951	204.3
[M]-	465.03061	204.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.03734

199.3

[M+Na]+

488.01928

204.9

[M-H]-

464.02278

204.3

[M+NH4]+

483.06388

206.4

[M+K]+

503.99322

200.5

[M+H-H2O]+

448.02732

191.1

[M+HCOO]-

510.02826

210.5

[M+CH3COO]-

524.04391

233.0

[M+Na-2H]-

486.00473

207.5

[M]+

465.02951

204.3

[M]-

465.03061

204.3

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

Acid red 1 free acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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