CID 135771902

Chembl232030

Structural Information

Molecular Formula

C₁₇H₂₀N₂O₃

SMILES

CCC1=C(NC(=O)C(=C1OC2=CC(=CC(=C2)C)C)/C=N/O)C

InChI

InChI=1S/C17H20N2O3/c1-5-14-12(4)19-17(20)15(9-18-21)16(14)22-13-7-10(2)6-11(3)8-13/h6-9,21H,5H2,1-4H3,(H,19,20)/b18-9+

InChIKey

QODOZRUDFORXOW-GIJQJNRQSA-N

Compound name

4-(3,5-dimethylphenoxy)-5-ethyl-3-[(E)-hydroxyiminomethyl]-6-methyl-1H-pyridin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 300.1474 Da
Monoisotopic Mass: 2.8
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]+	301.154676	170.2
[M+Na]+	323.136618	180.1
[M-H]-	299.140124	175.5
[M+NH4]+	318.181223	184.1
[M+K]+	339.110558	175.2
[M+H-H2O]+	283.144660	162.0
[M+HCOO]-	345.145601	192.7
[M+CH3COO]-	359.161251	207.5
[M+Na-2H]-	321.122066	172.3
[M]+	300.14685142	173.5
[M]-	300.14794858	173.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.