CID 80775

6375-07-1

Structural Information

Molecular Formula

C₁₂H₁₁NO₄S

SMILES

C1=CC=C(C=C1)OC2=C(C=C(C=C2)N)S(=O)(=O)O

InChI

InChI=1S/C12H11NO4S/c13-9-6-7-11(12(8-9)18(14,15)16)17-10-4-2-1-3-5-10/h1-8H,13H2,(H,14,15,16)

InChIKey

HMZGLFZBAKZORS-UHFFFAOYSA-N

Compound name

5-amino-2-phenoxybenzenesulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 50
Patents: 265.0409 Da
Monoisotopic Mass: 1.5
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]+	266.048176	155.3
[M+Na]+	288.030118	163.8
[M-H]-	264.033624	160.9
[M+NH4]+	283.074723	170.9
[M+K]+	304.004058	159.5
[M+H-H2O]+	248.038160	148.5
[M+HCOO]-	310.039101	173.7
[M+CH3COO]-	324.054751	191.2
[M+Na-2H]-	286.015566	160.1
[M]+	265.04035142	156.8
[M]-	265.04144858	156.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe