CID 602085

4101-30-8

Structural Information

Molecular Formula

C₁₀H₁₃NO₃

SMILES

CC(=O)C1=CC(=C(C=C1N)OC)OC

InChI

InChI=1S/C10H13NO3/c1-6(12)7-4-9(13-2)10(14-3)5-8(7)11/h4-5H,11H2,1-3H3

InChIKey

KGKWXEGYKGTMAK-UHFFFAOYSA-N

Compound name

1-(2-amino-4,5-dimethoxyphenyl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 296
Patents: 195.08954 Da
Monoisotopic Mass: 1.4
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]+	196.09682	140.2
[M+Na]+	218.07876	149.0
[M-H]-	194.08226	144.2
[M+NH4]+	213.12336	159.7
[M+K]+	234.05270	148.0
[M+H-H2O]+	178.08680	134.4
[M+HCOO]-	240.08774	164.7
[M+CH3COO]-	254.10339	188.2
[M+Na-2H]-	216.06421	143.8
[M]+	195.08899	142.9
[M]-	195.09009	142.9

Literature stripe

literature stripe

Patent stripe

patents stripe