CID 135818259

Chromoionophore xvii

Structural Information

Molecular Formula

C₁₈H₁₆N₂O₇S₂

SMILES

C1=CC=C2C(=C1)C(=CC(=C2O)S(=O)(=O)O)N=NC3=CC=C(C=C3)S(=O)(=O)CCO

InChI

InChI=1S/C18H16N2O7S2/c21-9-10-28(23,24)13-7-5-12(6-8-13)19-20-16-11-17(29(25,26)27)18(22)15-4-2-1-3-14(15)16/h1-8,11,21-22H,9-10H2,(H,25,26,27)

InChIKey

CTJBMANTLWZQQB-UHFFFAOYSA-N

Compound name

1-hydroxy-4-[[4-(2-hydroxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 24
Patents: 436.0399 Da
Monoisotopic Mass: 2.4
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]+	437.047176	195.2
[M+Na]+	459.029118	201.9
[M-H]-	435.032624	200.4
[M+NH4]+	454.073723	204.1
[M+K]+	475.003058	196.4
[M+H-H2O]+	419.037160	187.2
[M+HCOO]-	481.038101	206.5
[M+CH3COO]-	495.053751	224.2
[M+Na-2H]-	457.014566	203.1
[M]+	436.03935142	200.6
[M]-	436.04044858	200.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe