CID 2872155

5624-27-1

Structural Information

Molecular Formula

C₁₂H₁₂N₂O₃S

SMILES

C1=CC=C(C=C1)N2C(=O)C(NC2=S)CCC(=O)O

InChI

InChI=1S/C12H12N2O3S/c15-10(16)7-6-9-11(17)14(12(18)13-9)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,18)(H,15,16)

InChIKey

ULKNJYDXLYMGFB-UHFFFAOYSA-N

Compound name

3-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 26
Patents: 264.05685 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]+	265.064126	158.7
[M+Na]+	287.046068	166.6
[M-H]-	263.049574	160.5
[M+NH4]+	282.090673	173.6
[M+K]+	303.020008	161.3
[M+H-H2O]+	247.054110	152.0
[M+HCOO]-	309.055051	171.2
[M+CH3COO]-	323.070701	188.8
[M+Na-2H]-	285.031516	156.3
[M]+	264.05630142	157.5
[M]-	264.05739858	157.5

Literature stripe

literature stripe

Patent stripe

patents stripe