CID 65632

Erdosteine

Structural Information

Molecular Formula

C₈H₁₁NO₄S₂

SMILES

C1CSC(=O)C1NC(=O)CSCC(=O)O

InChI

InChI=1S/C8H11NO4S2/c10-6(3-14-4-7(11)12)9-5-1-2-15-8(5)13/h5H,1-4H2,(H,9,10)(H,11,12)

InChIKey

QGFORSXNKQLDNO-UHFFFAOYSA-N

Compound name

2-[2-oxo-2-[(2-oxothiolan-3-yl)amino]ethyl]sulfanylacetic acid

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 223
References: 4710
Patents: 249.01295 Da
Monoisotopic Mass: -0.1
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]+	250.020226	153.9
[M+Na]+	272.002168	158.9
[M-H]-	248.005674	155.1
[M+NH4]+	267.046773	171.8
[M+K]+	287.976108	155.5
[M+H-H2O]+	232.010210	148.3
[M+HCOO]-	294.011151	164.0
[M+CH3COO]-	308.026801	187.8
[M+Na-2H]-	269.987616	151.0
[M]+	249.01240142	154.5
[M]-	249.01349858	154.5

Literature stripe

literature stripe

Patent stripe

patents stripe