CID 6441072

Pentizidone

Structural Information

Molecular Formula

C₈H₁₂N₂O₃

SMILES

C/C(=C\C(=O)C)/N[C@@H]1CONC1=O

InChI

InChI=1S/C8H12N2O3/c1-5(3-6(2)11)9-7-4-13-10-8(7)12/h3,7,9H,4H2,1-2H3,(H,10,12)/b5-3+/t7-/m1/s1

InChIKey

DGYLXKOLHICICX-OHCKJTPYSA-N

Compound name

(4R)-4-[[(E)-4-oxopent-2-en-2-yl]amino]-1,2-oxazolidin-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1831
Patents: 184.0848 Da
Monoisotopic Mass: 0.3
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]+	185.092076	141.1
[M+Na]+	207.074018	146.6
[M-H]-	183.077524	142.2
[M+NH4]+	202.118623	158.7
[M+K]+	223.047958	146.0
[M+H-H2O]+	167.082060	134.9
[M+HCOO]-	229.083001	160.2
[M+CH3COO]-	243.098651	179.9
[M+Na-2H]-	205.059466	143.1
[M]+	184.08425142	138.0
[M]-	184.08534858	138.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.