CID 78170

4433-79-8

Structural Information

Molecular Formula

C₁₂H₁₄ClNO₄

SMILES

CC(=O)CC(=O)NC1=CC(=C(C=C1OC)Cl)OC

InChI

InChI=1S/C12H14ClNO4/c1-7(15)4-12(16)14-9-6-10(17-2)8(13)5-11(9)18-3/h5-6H,4H2,1-3H3,(H,14,16)

InChIKey

MOUVJGIRLPZEES-UHFFFAOYSA-N

Compound name

N-(4-chloro-2,5-dimethoxyphenyl)-3-oxobutanamide

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 550
Patents: 271.06113 Da
Monoisotopic Mass: 2.1
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]+	272.068406	156.1
[M+Na]+	294.050348	164.8
[M-H]-	270.053854	160.3
[M+NH4]+	289.094953	173.6
[M+K]+	310.024288	162.3
[M+H-H2O]+	254.058390	150.9
[M+HCOO]-	316.059331	175.6
[M+CH3COO]-	330.074981	200.1
[M+Na-2H]-	292.035796	158.3
[M]+	271.06058142	162.7
[M]-	271.06167858	162.7

Literature stripe

literature stripe

Patent stripe

patents stripe