CID 3018828

79392-39-5

Structural Information

Molecular Formula

C₁₆H₁₄N₂O₃S

SMILES

C1=CC=C(C=C1)NC2=C3C(=C(C=C2)N)C=CC=C3S(=O)(=O)O

InChI

InChI=1S/C16H14N2O3S/c17-13-9-10-14(18-11-5-2-1-3-6-11)16-12(13)7-4-8-15(16)22(19,20)21/h1-10,18H,17H2,(H,19,20,21)

InChIKey

FYTSYYSQBOPRFL-UHFFFAOYSA-N

Compound name

5-amino-8-anilinonaphthalene-1-sulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 314.0725 Da
Monoisotopic Mass: 2.8
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]+	315.079776	167.4
[M+Na]+	337.061718	175.7
[M-H]-	313.065224	173.6
[M+NH4]+	332.106323	181.9
[M+K]+	353.035658	169.8
[M+H-H2O]+	297.069760	160.1
[M+HCOO]-	359.070701	185.0
[M+CH3COO]-	373.086351	205.4
[M+Na-2H]-	335.047166	174.0
[M]+	314.07195142	167.7
[M]-	314.07304858	167.7

Literature stripe

literature stripe

Patent stripe

patents stripe