CID 235553

85-80-3

Structural Information

Molecular Formula

C₁₂H₁₂N₂O₄S

SMILES

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

InChI

InChI=1S/C12H12N2O4S/c1-7(15)14-12-5-4-11(13)10-6-8(19(16,17)18)2-3-9(10)12/h2-6H,13H2,1H3,(H,14,15)(H,16,17,18)

InChIKey

HHZJYPDSTRLGEP-UHFFFAOYSA-N

Compound name

5-acetamido-8-aminonaphthalene-2-sulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 45
Patents: 280.0518 Da
Monoisotopic Mass: 0.4
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]+	281.059076	157.8
[M+Na]+	303.041018	166.0
[M-H]-	279.044524	160.9
[M+NH4]+	298.085623	173.8
[M+K]+	319.014958	161.9
[M+H-H2O]+	263.049060	151.8
[M+HCOO]-	325.050001	174.4
[M+CH3COO]-	339.065651	199.0
[M+Na-2H]-	301.026466	162.5
[M]+	280.05125142	159.0
[M]-	280.05234858	159.0

Literature stripe

literature stripe

Patent stripe

patents stripe