CID 3078875

1-butanone, 1-(4-amino-3-hydroxyphenyl)-

Structural Information

Molecular Formula

C₁₀H₁₃NO₂

SMILES

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

InChI

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

InChIKey

NLAPTLUVVJSIHL-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 179.09464 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]+	180.101916	138.5
[M+Na]+	202.083858	146.1
[M-H]-	178.087364	140.7
[M+NH4]+	197.128463	157.7
[M+K]+	218.057798	143.5
[M+H-H2O]+	162.091900	132.9
[M+HCOO]-	224.092841	161.3
[M+CH3COO]-	238.108491	182.3
[M+Na-2H]-	200.069306	142.2
[M]+	179.09409142	137.4
[M]-	179.09518858	137.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe