CID 47615

3-carboxy-n-(3-methyl-2-thiazolidinylidene)propionamide

Structural Information

Molecular Formula

C₈H₁₂N₂O₃S

SMILES

CN1CCSC1=NC(=O)CCC(=O)O

InChI

InChI=1S/C8H12N2O3S/c1-10-4-5-14-8(10)9-6(11)2-3-7(12)13/h2-5H2,1H3,(H,12,13)

InChIKey

BJLULHPWVYLSSI-UHFFFAOYSA-N

Compound name

4-[(3-methyl-1,3-thiazolidin-2-ylidene)amino]-4-oxobutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 216.05687 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]+	217.064146	147.8
[M+Na]+	239.046088	153.9
[M-H]-	215.049594	149.9
[M+NH4]+	234.090693	166.8
[M+K]+	255.020028	152.5
[M+H-H2O]+	199.054130	141.5
[M+HCOO]-	261.055071	164.1
[M+CH3COO]-	275.070721	185.4
[M+Na-2H]-	237.031536	146.6
[M]+	216.05632142	148.4
[M]-	216.05741858	148.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.