CID 67360

148-54-9

Structural Information

Molecular Formula

C₁₃H₁₄N₂O₄S

SMILES

COC1=CC=CC=C1NC2=C(C=C(C=C2)N)S(=O)(=O)O

InChI

InChI=1S/C13H14N2O4S/c1-19-12-5-3-2-4-10(12)15-11-7-6-9(14)8-13(11)20(16,17)18/h2-8,15H,14H2,1H3,(H,16,17,18)

InChIKey

KWQMSQIIPCKLHJ-UHFFFAOYSA-N

Compound name

5-amino-2-(2-methoxyanilino)benzenesulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 294.0674 Da
Monoisotopic Mass: 2.1
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]+	295.074676	162.8
[M+Na]+	317.056618	170.7
[M-H]-	293.060124	168.3
[M+NH4]+	312.101223	177.1
[M+K]+	333.030558	166.2
[M+H-H2O]+	277.064660	155.5
[M+HCOO]-	339.065601	181.7
[M+CH3COO]-	353.081251	200.7
[M+Na-2H]-	315.042066	167.1
[M]+	294.06685142	164.3
[M]-	294.06794858	164.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe