CID 3034582

Pth-asparagine

Structural Information

Molecular Formula

C₁₁H₁₁N₃O₂S

SMILES

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

InChI

InChI=1S/C11H11N3O2S/c12-9(15)6-8-10(16)14(11(17)13-8)7-4-2-1-3-5-7/h1-5,8H,6H2,(H2,12,15)(H,13,17)

InChIKey

ZQGVIKNSDQBZSS-UHFFFAOYSA-N

Compound name

2-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)acetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 35
Patents: 249.0572 Da
Monoisotopic Mass: 0.2
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]+	250.064476	155.1
[M+Na]+	272.046418	163.2
[M-H]-	248.049924	157.9
[M+NH4]+	267.091023	170.8
[M+K]+	288.020358	157.9
[M+H-H2O]+	232.054460	148.0
[M+HCOO]-	294.055401	169.6
[M+CH3COO]-	308.071051	190.5
[M+Na-2H]-	270.031866	153.1
[M]+	249.05665142	152.3
[M]-	249.05774858	152.3

Literature stripe

literature stripe

Patent stripe

patents stripe