CID 73139

62609-86-3

Structural Information

Molecular Formula

C₁₁H₁₀N₂O₃S

SMILES

C1C(=O)N(C(=S)N1CC(=O)O)C2=CC=CC=C2

InChI

InChI=1S/C11H10N2O3S/c14-9-6-12(7-10(15)16)11(17)13(9)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,15,16)

InChIKey

RKOKREQSBUSBRK-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4
Patents: 250.04121 Da
Monoisotopic Mass: 1.1
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]+	251.04849	154.0
[M+Na]+	273.03043	162.8
[M-H]-	249.03393	157.3
[M+NH4]+	268.07503	170.2
[M+K]+	289.00437	158.6
[M+H-H2O]+	233.03847	147.2
[M+HCOO]-	295.03941	168.3
[M+CH3COO]-	309.05506	188.2
[M+Na-2H]-	271.01588	152.4
[M]+	250.04066	154.3
[M]-	250.04176	154.3

Literature stripe

literature stripe

Patent stripe

patents stripe