CID 2872023

Pth-methionine

Structural Information

Molecular Formula

C₁₂H₁₄N₂OS₂

SMILES

CSCCC1C(=O)N(C(=S)N1)C2=CC=CC=C2

InChI

InChI=1S/C12H14N2OS2/c1-17-8-7-10-11(15)14(12(16)13-10)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,13,16)

InChIKey

KALSXWPXUWRLOH-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 41
Patents: 266.05475 Da
Monoisotopic Mass: 2.3
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]+	267.06203	159.6
[M+Na]+	289.04397	170.5
[M+NH4]+	284.08857	167.5
[M+K]+	305.01791	161.6
[M-H]-	265.04747	161.7
[M+Na-2H]-	287.02942	163.2
[M]+	266.05420	162.5
[M]-	266.05530	162.5

Literature stripe

literature stripe

Patent stripe

patents stripe