CID 2810915

Ccg-53485

Structural Information

Molecular Formula

C₁₂H₁₃NO₅S

SMILES

C1OC2=C(O1)C=C(C=C2)CNC(=O)CSCC(=O)O

InChI

InChI=1S/C12H13NO5S/c14-11(5-19-6-12(15)16)13-4-8-1-2-9-10(3-8)18-7-17-9/h1-3H,4-7H2,(H,13,14)(H,15,16)

InChIKey

JFPVLTFNFLIBDA-UHFFFAOYSA-N

Compound name

2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylacetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 0
Patents: 283.05145 Da
Monoisotopic Mass: 1.3
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]+	284.058726	161.9
[M+Na]+	306.040668	167.8
[M-H]-	282.044174	166.0
[M+NH4]+	301.085273	177.1
[M+K]+	322.014608	167.4
[M+H-H2O]+	266.048710	156.4
[M+HCOO]-	328.049651	176.7
[M+CH3COO]-	342.065301	195.6
[M+Na-2H]-	304.026116	164.7
[M]+	283.05090142	166.7
[M]-	283.05199858	166.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.