CID 14560

2-(2-aminoethyldithio)benzoic acid inner salt

Structural Information

Molecular Formula

C₉H₁₁NO₂S₂

SMILES

C1=CC=C(C(=C1)C(=O)O)SSCCN

InChI

InChI=1S/C9H11NO2S2/c10-5-6-13-14-8-4-2-1-3-7(8)9(11)12/h1-4H,5-6,10H2,(H,11,12)

InChIKey

MDWMGDVMLUFHTD-UHFFFAOYSA-N

Compound name

2-(2-aminoethyldisulfanyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 229.02312 Da
Monoisotopic Mass: -1.2
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]+	230.030396	145.6
[M+Na]+	252.012338	152.2
[M-H]-	228.015844	146.8
[M+NH4]+	247.056943	162.8
[M+K]+	267.986278	146.9
[M+H-H2O]+	212.020380	139.4
[M+HCOO]-	274.021321	157.2
[M+CH3COO]-	288.036971	186.7
[M+Na-2H]-	249.997786	145.8
[M]+	229.02257142	146.5
[M]-	229.02366858	146.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.