CID 360168

Nsc622100

Structural Information

Molecular Formula

C₁₂H₁₁N₃O₄S

SMILES

CC1=NC(=C(C=C1)O)N=NC2=CC=C(C=C2)S(=O)(=O)O

InChI

InChI=1S/C12H11N3O4S/c1-8-2-7-11(16)12(13-8)15-14-9-3-5-10(6-4-9)20(17,18)19/h2-7,16H,1H3,(H,17,18,19)

InChIKey

HTHFFKJFEVLJQX-UHFFFAOYSA-N

Compound name

4-[(3-hydroxy-6-methyl-2-pyridinyl)diazenyl]benzenesulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 293.04703 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]+	294.054306	162.4
[M+Na]+	316.036248	171.6
[M-H]-	292.039754	168.8
[M+NH4]+	311.080853	176.3
[M+K]+	332.010188	167.6
[M+H-H2O]+	276.044290	154.2
[M+HCOO]-	338.045231	182.6
[M+CH3COO]-	352.060881	201.8
[M+Na-2H]-	314.021696	168.6
[M]+	293.04648142	166.0
[M]-	293.04757858	166.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe