CID 3779270

Maybridge4_000040

Structural Information

Molecular Formula

C₁₂H₁₃N₃O₂S

SMILES

CN(C)C=C1C(=O)OC(=N1)C2=C(N=CC=C2)SC

InChI

InChI=1S/C12H13N3O2S/c1-15(2)7-9-12(16)17-10(14-9)8-5-4-6-13-11(8)18-3/h4-7H,1-3H3

InChIKey

BFFJBKGBTQTQGZ-UHFFFAOYSA-N

Compound name

4-(dimethylaminomethylidene)-2-(2-methylsulfanyl-3-pyridinyl)-1,3-oxazol-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 263.07285 Da
Monoisotopic Mass: 1.6
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]+	264.080126	158.9
[M+Na]+	286.062068	168.5
[M-H]-	262.065574	165.9
[M+NH4]+	281.106673	174.8
[M+K]+	302.036008	166.4
[M+H-H2O]+	246.070110	151.1
[M+HCOO]-	308.071051	177.2
[M+CH3COO]-	322.086701	198.8
[M+Na-2H]-	284.047516	159.6
[M]+	263.07230142	163.6
[M]-	263.07339858	163.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.