CID 36459

33406-44-9

Structural Information

Molecular Formula

C₁₂H₁₇NO₃

SMILES

CCCCNCC(=O)C1=CC(=C(C=C1)O)O

InChI

InChI=1S/C12H17NO3/c1-2-3-6-13-8-12(16)9-4-5-10(14)11(15)7-9/h4-5,7,13-15H,2-3,6,8H2,1H3

InChIKey

LSBYTACKGLHMBM-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
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	150.6
[M+Na]+	246.110068	156.6
[M-H]-	222.113574	151.4
[M+NH4]+	241.154673	167.4
[M+K]+	262.084008	153.7
[M+H-H2O]+	206.118110	144.4
[M+HCOO]-	268.119051	171.9
[M+CH3COO]-	282.134701	188.7
[M+Na-2H]-	244.095516	153.8
[M]+	223.12030142	150.7
[M]-	223.12139858	150.7

Literature stripe

literature stripe

Patent stripe

patents stripe