CID 3042966

Jpb 16

Structural Information

Molecular Formula

C₉H₁₁NO₂

SMILES

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

InChI

InChI=1S/C9H11NO2/c1-2-8(11)6-3-4-7(10)9(12)5-6/h3-5,12H,2,10H2,1H3

InChIKey

XVBIZDAKVTXSRU-UHFFFAOYSA-N

Compound name

1-(4-amino-3-hydroxyphenyl)propan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 165.07898 Da
Monoisotopic Mass: 1.0
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]+	166.086256	133.9
[M+Na]+	188.068198	141.9
[M-H]-	164.071704	136.3
[M+NH4]+	183.112803	153.6
[M+K]+	204.042138	139.6
[M+H-H2O]+	148.076240	128.5
[M+HCOO]-	210.077181	157.0
[M+CH3COO]-	224.092831	179.3
[M+Na-2H]-	186.053646	138.1
[M]+	165.07843142	132.4
[M]-	165.07952858	132.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe