CID 3019748

Einecs 282-349-0

Structural Information

Molecular Formula

C₁₃H₁₅ClN₂O₄

SMILES

CC(=O)CC(=O)NC1=CC(=C(C=C1Cl)NC(=O)C)OC

InChI

InChI=1S/C13H15ClN2O4/c1-7(17)4-13(19)16-10-6-12(20-3)11(5-9(10)14)15-8(2)18/h5-6H,4H2,1-3H3,(H,15,18)(H,16,19)

InChIKey

AEHKSCQHBUCHTF-UHFFFAOYSA-N

Compound name

N-(4-acetamido-2-chloro-5-methoxyphenyl)-3-oxobutanamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 298.07202 Da
Monoisotopic Mass: 1.3
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]+	299.079296	164.8
[M+Na]+	321.061238	172.2
[M-H]-	297.064744	168.9
[M+NH4]+	316.105843	180.6
[M+K]+	337.035178	169.4
[M+H-H2O]+	281.069280	159.1
[M+HCOO]-	343.070221	184.1
[M+CH3COO]-	357.085871	207.8
[M+Na-2H]-	319.046686	165.4
[M]+	298.07147142	169.6
[M]-	298.07256858	169.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe