CID 3021470

89575-11-1

Structural Information

Molecular Formula

C₁₂H₁₇NO₃

SMILES

CCCC(=O)NCC1=CC(=C(C=C1)O)OC

InChI

InChI=1S/C12H17NO3/c1-3-4-12(15)13-8-9-5-6-10(14)11(7-9)16-2/h5-7,14H,3-4,8H2,1-2H3,(H,13,15)

InChIKey

HYGXNCVIGJQTAQ-UHFFFAOYSA-N

Compound name

N-[(4-hydroxy-3-methoxyphenyl)methyl]butanamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 26
Patents: 223.12085 Da
Monoisotopic Mass: 1.5
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]+	224.128126	150.3
[M+Na]+	246.110068	156.9
[M-H]-	222.113574	152.7
[M+NH4]+	241.154673	168.0
[M+K]+	262.084008	154.9
[M+H-H2O]+	206.118110	144.0
[M+HCOO]-	268.119051	173.3
[M+CH3COO]-	282.134701	190.4
[M+Na-2H]-	244.095516	154.0
[M]+	223.12030142	152.3
[M]-	223.12139858	152.3

Literature stripe

literature stripe

Patent stripe

patents stripe