PubChemLite - Acid yellow 54 free acid (C18H16N4O9S2)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)S(=O)(=O)O)N2C(=O)C(=C(N2)C)N=NC3=C(C=CC(=C3)S(=O)(=O)O)C(=O)O

InChI

InChI=1S/C18H16N4O9S2/c1-9-7-11(32(26,27)28)4-6-15(9)22-17(23)16(10(2)21-22)20-19-14-8-12(33(29,30)31)3-5-13(14)18(24)25/h3-8,21H,1-2H3,(H,24,25)(H,26,27,28)(H,29,30,31)

InChIKey

CKYHLFDDWMUMHB-UHFFFAOYSA-N

Compound name

2-[[5-methyl-2-(2-methyl-4-sulfophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]-4-sulfobenzoic 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]+	497.04314	210.0
[M+Na]+	519.02508	217.2
[M-H]-	495.02858	215.5
[M+NH4]+	514.06968	214.0
[M+K]+	534.99902	212.1
[M+H-H2O]+	479.03312	202.6
[M+HCOO]-	541.03406	219.2
[M+CH3COO]-	555.04971	234.2
[M+Na-2H]-	517.01053	212.7
[M]+	496.03531	215.7
[M]-	496.03641	215.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.04314

210.0

[M+Na]+

519.02508

217.2

[M-H]-

495.02858

215.5

[M+NH4]+

514.06968

214.0

[M+K]+

534.99902

212.1

[M+H-H2O]+

479.03312

202.6

[M+HCOO]-

541.03406

219.2

[M+CH3COO]-

555.04971

234.2

[M+Na-2H]-

517.01053

212.7

[M]+

496.03531

215.7

[M]-

496.03641

215.7

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

Acid yellow 54 free acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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