CID 80629

6334-97-0

Structural Information

Molecular Formula

C₁₂H₁₁NO₅S

SMILES

CC(=O)NC1=CC2=CC(=CC(=C2C=C1)O)S(=O)(=O)O

InChI

InChI=1S/C12H11NO5S/c1-7(14)13-9-2-3-11-8(4-9)5-10(6-12(11)15)19(16,17)18/h2-6,15H,1H3,(H,13,14)(H,16,17,18)

InChIKey

KKAMNIDZQVXDJV-UHFFFAOYSA-N

Compound name

7-acetamido-4-hydroxynaphthalene-2-sulfonic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 6
References: 533
Patents: 281.0358 Da
Monoisotopic Mass: -1.0
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]+	282.04308	158.5
[M+Na]+	304.02502	168.8
[M+NH4]+	299.06962	164.5
[M+K]+	319.99896	163.6
[M-H]-	280.02852	158.3
[M+Na-2H]-	302.01047	162.3
[M]+	281.03525	160.1
[M]-	281.03635	160.1

Literature stripe

literature stripe

Patent stripe

patents stripe