CID 155543840

Chembl4525803

Structural Information

Molecular Formula

C₁₁H₁₂N₂O₂S

SMILES

C1[C@@H](NC(=S)N1CC(=O)O)C2=CC=CC=C2

InChI

InChI=1S/C11H12N2O2S/c14-10(15)7-13-6-9(12-11(13)16)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,16)(H,14,15)/t9-/m1/s1

InChIKey

BBZLFCNNUNCGQT-SECBINFHSA-N

Compound name

2-[(4S)-4-phenyl-2-sulfanylideneimidazolidin-1-yl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 236.06195 Da
Monoisotopic Mass: 1.0
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]+	237.069226	152.2
[M+Na]+	259.051168	159.6
[M-H]-	235.054674	153.7
[M+NH4]+	254.095773	168.1
[M+K]+	275.025108	154.6
[M+H-H2O]+	219.059210	145.4
[M+HCOO]-	281.060151	164.6
[M+CH3COO]-	295.075801	183.2
[M+Na-2H]-	257.036616	150.7
[M]+	236.06140142	149.5
[M]-	236.06249858	149.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.