CID 52808

73941-24-9

Structural Information

Molecular Formula

C₁₂H₁₇NO₃

SMILES

CC(CC(=O)N)C1=CC(=C(C=C1)OC)OC

InChI

InChI=1S/C12H17NO3/c1-8(6-12(13)14)9-4-5-10(15-2)11(7-9)16-3/h4-5,7-8H,6H2,1-3H3,(H2,13,14)

InChIKey

QPKFTACDOTUDHL-UHFFFAOYSA-N

Compound name

3-(3,4-dimethoxyphenyl)butanamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 223.12085 Da
Monoisotopic Mass: 0.9
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]+	224.12813	150.4
[M+Na]+	246.11007	157.1
[M-H]-	222.11357	153.7
[M+NH4]+	241.15467	168.4
[M+K]+	262.08401	156.2
[M+H-H2O]+	206.11811	144.0
[M+HCOO]-	268.11905	173.2
[M+CH3COO]-	282.13470	193.9
[M+Na-2H]-	244.09552	152.3
[M]+	223.12030	152.8
[M]-	223.12140	152.8

Literature stripe

literature stripe

Patent stripe

patents stripe