CID 54120

Stepronin

Structural Information

Molecular Formula

C₁₀H₁₁NO₄S₂

SMILES

CC(C(=O)NCC(=O)O)SC(=O)C1=CC=CS1

InChI

InChI=1S/C10H11NO4S2/c1-6(9(14)11-5-8(12)13)17-10(15)7-3-2-4-16-7/h2-4,6H,5H2,1H3,(H,11,14)(H,12,13)

InChIKey

JNYSEDHQJCOWQU-UHFFFAOYSA-N

Compound name

2-[2-(thiophene-2-carbonylsulfanyl)propanoylamino]acetic acid

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 27
References: 2909
Patents: 273.01294 Da
Monoisotopic Mass: 1.7
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]+	274.02022	161.9
[M+Na]+	296.00216	166.6
[M-H]-	272.00566	163.4
[M+NH4]+	291.04676	178.6
[M+K]+	311.97610	163.4
[M+H-H2O]+	256.01020	155.7
[M+HCOO]-	318.01114	172.1
[M+CH3COO]-	332.02679	192.9
[M+Na-2H]-	293.98761	158.3
[M]+	273.01239	164.2
[M]-	273.01349	164.2

Literature stripe

literature stripe

Patent stripe

patents stripe