CID 3044547

N-methyl-n-butyldopamine hydrochloride

Structural Information

Molecular Formula

C₁₃H₂₁NO₂

SMILES

CCCCN(C)CCC1=CC(=C(C=C1)O)O

InChI

InChI=1S/C13H21NO2/c1-3-4-8-14(2)9-7-11-5-6-12(15)13(16)10-11/h5-6,10,15-16H,3-4,7-9H2,1-2H3

InChIKey

CQZHJKYKNYLEQM-UHFFFAOYSA-N

Compound name

4-[2-[butyl(methyl)amino]ethyl]benzene-1,2-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 223.15723 Da
Monoisotopic Mass: 1.2
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]+	224.164506	153.2
[M+Na]+	246.146448	159.1
[M-H]-	222.149954	155.3
[M+NH4]+	241.191053	170.9
[M+K]+	262.120388	156.8
[M+H-H2O]+	206.154490	146.8
[M+HCOO]-	268.155431	175.3
[M+CH3COO]-	282.171081	192.9
[M+Na-2H]-	244.131896	156.3
[M]+	223.15668142	154.9
[M]-	223.15777858	154.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe