CID 16012

C.i. acid orange 12

Structural Information

Molecular Formula

C₁₆H₁₂N₂O₄S

SMILES

C1=CC=C(C=C1)N=NC2=C(C=CC3=C2C=CC(=C3)S(=O)(=O)O)O

InChI

InChI=1S/C16H12N2O4S/c19-15-9-6-11-10-13(23(20,21)22)7-8-14(11)16(15)18-17-12-4-2-1-3-5-12/h1-10,19H,(H,20,21,22)

InChIKey

GTRGJJDVSJFNTE-UHFFFAOYSA-N

Compound name

6-hydroxy-5-phenyldiazenylnaphthalene-2-sulfonic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 11
References: 5624
Patents: 328.0518 Da
Monoisotopic Mass: 3.3
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]+	329.059076	170.3
[M+Na]+	351.041018	179.1
[M-H]-	327.044524	178.4
[M+NH4]+	346.085623	184.9
[M+K]+	367.014958	174.4
[M+H-H2O]+	311.049060	162.4
[M+HCOO]-	373.050001	190.3
[M+CH3COO]-	387.065651	209.0
[M+Na-2H]-	349.026466	178.3
[M]+	328.05125142	173.8
[M]-	328.05234858	173.8

Literature stripe

literature stripe

Patent stripe

patents stripe