PubChemLite - Acid orange 74 (C16H13N5O7S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)N(N1)C2=CC=CC=C2)N=NC3=C(C(=CC(=C3)[N+](=O)[O-])S(=O)(=O)O)O

InChI

InChI=1S/C16H13N5O7S/c1-9-14(16(23)20(19-9)10-5-3-2-4-6-10)18-17-12-7-11(21(24)25)8-13(15(12)22)29(26,27)28/h2-8,19,22H,1H3,(H,26,27,28)

InChIKey

XCSBUSDNUGJZJG-UHFFFAOYSA-N

Compound name

2-hydroxy-3-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-5-nitrobenzenesulfonic 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]+	420.06084	189.8
[M+Na]+	442.04278	196.7
[M-H]-	418.04628	197.6
[M+NH4]+	437.08738	196.8
[M+K]+	458.01672	187.7
[M+H-H2O]+	402.05082	185.1
[M+HCOO]-	464.05176	208.8
[M+CH3COO]-	478.06741	216.4
[M+Na-2H]-	440.02823	196.5
[M]+	419.05301	191.0
[M]-	419.05411	191.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

420.06084

189.8

[M+Na]+

442.04278

196.7

[M-H]-

418.04628

197.6

[M+NH4]+

437.08738

196.8

[M+K]+

458.01672

187.7

[M+H-H2O]+

402.05082

185.1

[M+HCOO]-

464.05176

208.8

[M+CH3COO]-

478.06741

216.4

[M+Na-2H]-

440.02823

196.5

[M]+

419.05301

191.0

[M]-

419.05411

191.0

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

Acid orange 74

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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