CID 133359

80073-10-5

Structural Information

Molecular Formula

C₁₂H₁₁NO₅S

SMILES

CC(=O)NC1=C(C=CC2=C1C=CC(=C2)S(=O)(=O)O)O

InChI

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

InChIKey

DDCAHQIINGNWDW-UHFFFAOYSA-N

Compound name

5-acetamido-6-hydroxynaphthalene-2-sulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4
Patents: 281.0358 Da
Monoisotopic Mass: 0.7
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]+	282.043076	156.8
[M+Na]+	304.025018	165.3
[M-H]-	280.028524	159.2
[M+NH4]+	299.069623	172.7
[M+K]+	319.998958	161.5
[M+H-H2O]+	264.033060	151.3
[M+HCOO]-	326.034001	171.9
[M+CH3COO]-	340.049651	194.2
[M+Na-2H]-	302.010466	161.9
[M]+	281.03525142	159.5
[M]-	281.03634858	159.5

Literature stripe

literature stripe

Patent stripe

patents stripe