CID 106011

67893-46-3

Structural Information

Molecular Formula

C₁₈H₁₆N₄O₅S

SMILES

CC(=O)NC1=CC=C(C=C1)N=NC2=C(C=C3C=CC(=CC3=C2O)N)S(=O)(=O)O

InChI

InChI=1S/C18H16N4O5S/c1-10(23)20-13-4-6-14(7-5-13)21-22-17-16(28(25,26)27)8-11-2-3-12(19)9-15(11)18(17)24/h2-9,24H,19H2,1H3,(H,20,23)(H,25,26,27)

InChIKey

ZJVVWSPGULVQDU-UHFFFAOYSA-N

Compound name

3-[(4-acetamidophenyl)diazenyl]-6-amino-4-hydroxynaphthalene-2-sulfonic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 400.08414 Da
Monoisotopic Mass: 1.8
XlogP (predicted)

Profile

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]+	401.091416	187.8
[M+Na]+	423.073358	194.7
[M-H]-	399.076864	195.1
[M+NH4]+	418.117963	198.4
[M+K]+	439.047298	190.7
[M+H-H2O]+	383.081400	179.0
[M+HCOO]-	445.082341	207.3
[M+CH3COO]-	459.097991	230.0
[M+Na-2H]-	421.058806	193.5
[M]+	400.08359142	190.3
[M]-	400.08468858	190.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.