CID 139596762

Dtxsid301024800

Structural Information

Molecular Formula

C₁₁H₁₂N₂OS

SMILES

C[C@@]1(C(=O)NC(=N1)SC)C2=CC=CC=C2

InChI

InChI=1S/C11H12N2OS/c1-11(8-6-4-3-5-7-8)9(14)12-10(13-11)15-2/h3-7H,1-2H3,(H,12,13,14)/t11-/m0/s1

InChIKey

QHSLNWMUUSLDBW-NSHDSACASA-N

Compound name

(4S)-4-methyl-2-methylsulfanyl-4-phenyl-1H-imidazol-5-one

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 0
References: 24
Patents: 220.06703 Da
Monoisotopic Mass: 2.0
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]+	221.074306	146.4
[M+Na]+	243.056248	156.7
[M-H]-	219.059754	150.1
[M+NH4]+	238.100853	166.4
[M+K]+	259.030188	152.2
[M+H-H2O]+	203.064290	140.2
[M+HCOO]-	265.065231	162.7
[M+CH3COO]-	279.080881	159.3
[M+Na-2H]-	241.041696	148.8
[M]+	220.06648142	147.3
[M]-	220.06757858	147.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.