CID 116930

70900-30-0

Structural Information

Molecular Formula

C₉H₁₂N₂O₅S

SMILES

CC(=O)NC1=CC(=C(C(=C1)S(=O)(=O)O)OC)N

InChI

InChI=1S/C9H12N2O5S/c1-5(12)11-6-3-7(10)9(16-2)8(4-6)17(13,14)15/h3-4H,10H2,1-2H3,(H,11,12)(H,13,14,15)

InChIKey

IGLOCMMNXMYDKL-UHFFFAOYSA-N

Compound name

5-acetamido-3-amino-2-methoxybenzenesulfonic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 13
Patents: 260.0467 Da
Monoisotopic Mass: -0.9
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]+	261.053976	152.7
[M+Na]+	283.035918	160.5
[M-H]-	259.039424	155.1
[M+NH4]+	278.080523	168.4
[M+K]+	299.009858	157.9
[M+H-H2O]+	243.043960	146.5
[M+HCOO]-	305.044901	170.4
[M+CH3COO]-	319.060551	194.5
[M+Na-2H]-	281.021366	155.1
[M]+	260.04615142	155.0
[M]-	260.04724858	155.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe