CID 71708

Phenisonone

Structural Information

Molecular Formula

C₁₂H₁₇NO₃

SMILES

CC(C)NC(C)C(=O)C1=CC(=C(C=C1)O)O

InChI

InChI=1S/C12H17NO3/c1-7(2)13-8(3)12(16)9-4-5-10(14)11(15)6-9/h4-8,13-15H,1-3H3

InChIKey

GPHUDPVNXDFRCO-UHFFFAOYSA-N

Compound name

1-(3,4-dihydroxyphenyl)-2-(propan-2-ylamino)propan-1-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 55
Patents: 223.12085 Da
Monoisotopic Mass: 1.7
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]+	224.128126	151.0
[M+Na]+	246.110068	156.6
[M-H]-	222.113574	152.1
[M+NH4]+	241.154673	167.7
[M+K]+	262.084008	154.8
[M+H-H2O]+	206.118110	145.2
[M+HCOO]-	268.119051	170.4
[M+CH3COO]-	282.134701	190.6
[M+Na-2H]-	244.095516	151.7
[M]+	223.12030142	149.9
[M]-	223.12139858	149.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe