CID 136075998

69520-93-0

Structural Information

Molecular Formula

C₂₂H₂₂N₄O₄S

SMILES

CC(C)(C)C1=CC(=C(C=C1)O)N=NC2=CC=C(C=C2)N=NC3=CC=C(C=C3)S(=O)(=O)O

InChI

InChI=1S/C22H22N4O4S/c1-22(2,3)15-4-13-21(27)20(14-15)26-25-17-7-5-16(6-8-17)23-24-18-9-11-19(12-10-18)31(28,29)30/h4-14,27H,1-3H3,(H,28,29,30)

InChIKey

SDMJGYIUMUYOLX-UHFFFAOYSA-N

Compound name

4-[[4-[(5-tert-butyl-2-hydroxyphenyl)diazenyl]phenyl]diazenyl]benzenesulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 438.13617 Da
Monoisotopic Mass: 5.5
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]+	439.143446	204.1
[M+Na]+	461.125388	210.4
[M-H]-	437.128894	216.4
[M+NH4]+	456.169993	213.6
[M+K]+	477.099328	206.4
[M+H-H2O]+	421.133430	193.3
[M+HCOO]-	483.134371	226.8
[M+CH3COO]-	497.150021	239.7
[M+Na-2H]-	459.110836	210.8
[M]+	438.13562142	208.9
[M]-	438.13671858	208.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.