CID 25067316

912347-94-5

Structural Information

Molecular Formula

C₁₀H₁₃NO₂

SMILES

CC1=C(C=CC(=C1N)C(=O)C)OC

InChI

InChI=1S/C10H13NO2/c1-6-9(13-3)5-4-8(7(2)12)10(6)11/h4-5H,11H2,1-3H3

InChIKey

VXBGCEDOGYNWHE-UHFFFAOYSA-N

Compound name

1-(2-amino-4-methoxy-3-methylphenyl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 137
Patents: 179.09464 Da
Monoisotopic Mass: 1.8
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]+	180.10192	138.0
[M+Na]+	202.08386	150.1
[M+NH4]+	197.12846	145.9
[M+K]+	218.05780	144.8
[M-H]-	178.08736	140.2
[M+Na-2H]-	200.06931	143.7
[M]+	179.09409	140.2
[M]-	179.09519	140.2

Literature stripe

literature stripe

Patent stripe

patents stripe