CID 110170

70776-62-4

Structural Information

Molecular Formula

C₂₀H₁₈N₄O₅S

SMILES

CC1=CC(=C(C=C1N=NC2=CC=C(C=C2)S(=O)(=O)O)OC)N=NC3=CC=C(C=C3)O

InChI

InChI=1S/C20H18N4O5S/c1-13-11-19(24-22-14-3-7-16(25)8-4-14)20(29-2)12-18(13)23-21-15-5-9-17(10-6-15)30(26,27)28/h3-12,25H,1-2H3,(H,26,27,28)

InChIKey

GGEUIHOCDTZBEO-UHFFFAOYSA-N

Compound name

4-[[4-[(4-hydroxyphenyl)diazenyl]-5-methoxy-2-methylphenyl]diazenyl]benzenesulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 426.0998 Da
Monoisotopic Mass: 4.2
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]+	427.107076	198.2
[M+Na]+	449.089018	205.6
[M-H]-	425.092524	211.0
[M+NH4]+	444.133623	208.2
[M+K]+	465.062958	202.1
[M+H-H2O]+	409.097060	187.1
[M+HCOO]-	471.098001	223.3
[M+CH3COO]-	485.113651	237.7
[M+Na-2H]-	447.074466	204.3
[M]+	426.09925142	204.8
[M]-	426.10034858	204.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.