CID 3034588

Pth-serine

Structural Information

Molecular Formula

C₁₀H₁₀N₂O₂S

SMILES

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

InChI

InChI=1S/C10H10N2O2S/c13-6-8-9(14)12(10(15)11-8)7-4-2-1-3-5-7/h1-5,8,13H,6H2,(H,11,15)

InChIKey

HRXXSWPUYDARQL-UHFFFAOYSA-N

Compound name

5-(hydroxymethyl)-3-phenyl-2-sulfanylideneimidazolidin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 24
Patents: 222.0463 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]+	223.053576	147.6
[M+Na]+	245.035518	156.8
[M-H]-	221.039024	149.7
[M+NH4]+	240.080123	164.6
[M+K]+	261.009458	151.4
[M+H-H2O]+	205.043560	141.2
[M+HCOO]-	267.044501	161.5
[M+CH3COO]-	281.060151	180.5
[M+Na-2H]-	243.020966	147.0
[M]+	222.04575142	145.7
[M]-	222.04684858	145.7

Literature stripe

literature stripe

Patent stripe

patents stripe