CID 12602

Thozalinone

Structural Information

Molecular Formula

C₁₁H₁₂N₂O₂

SMILES

CN(C)C1=NC(=O)C(O1)C2=CC=CC=C2

InChI

InChI=1S/C11H12N2O2/c1-13(2)11-12-10(14)9(15-11)8-6-4-3-5-7-8/h3-7,9H,1-2H3

InChIKey

JJSHYECKYLDYAR-UHFFFAOYSA-N

Compound name

2-(dimethylamino)-5-phenyl-1,3-oxazol-4-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 2221
Patents: 204.08987 Da
Monoisotopic Mass: 1.5
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]+	205.09715	143.0
[M+Na]+	227.07909	151.4
[M-H]-	203.08259	151.0
[M+NH4]+	222.12369	161.7
[M+K]+	243.05303	151.2
[M+H-H2O]+	187.08713	135.6
[M+HCOO]-	249.08807	167.8
[M+CH3COO]-	263.10372	189.0
[M+Na-2H]-	225.06454	148.3
[M]+	204.08932	145.0
[M]-	204.09042	145.0

Literature stripe

literature stripe

Patent stripe

patents stripe