CID 7436

Adrenalone

Structural Information

Molecular Formula

C₉H₁₁NO₃

SMILES

CNCC(=O)C1=CC(=C(C=C1)O)O

InChI

InChI=1S/C9H11NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,10-12H,5H2,1H3

InChIKey

PZMVOUYYNKPMSI-UHFFFAOYSA-N

Compound name

1-(3,4-dihydroxyphenyl)-2-(methylamino)ethanone

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 27
References: 1462
Patents: 181.0739 Da
Monoisotopic Mass: 0.5
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]+	182.08118	137.6
[M+Na]+	204.06312	148.2
[M+NH4]+	199.10772	144.5
[M+K]+	220.03706	143.9
[M-H]-	180.06662	138.3
[M+Na-2H]-	202.04857	142.5
[M]+	181.07335	139.0
[M]-	181.07445	139.0

Literature stripe

literature stripe

Patent stripe

patents stripe