CID 162755

Beta-alanyl-dopamine

Structural Information

Molecular Formula

C₁₁H₁₆N₂O₃

SMILES

C1=CC(=C(C=C1CCNC(=O)CCN)O)O

InChI

InChI=1S/C11H16N2O3/c12-5-3-11(16)13-6-4-8-1-2-9(14)10(15)7-8/h1-2,7,14-15H,3-6,12H2,(H,13,16)

InChIKey

KGZWXTYWZFMLSQ-UHFFFAOYSA-N

Compound name

3-amino-N-[2-(3,4-dihydroxyphenyl)ethyl]propanamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 25
References: 25
Patents: 224.11609 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]+	225.12337	150.2
[M+Na]+	247.10531	155.9
[M-H]-	223.10881	150.7
[M+NH4]+	242.14991	166.4
[M+K]+	263.07925	152.9
[M+H-H2O]+	207.11335	143.8
[M+HCOO]-	269.11429	172.3
[M+CH3COO]-	283.12994	189.8
[M+Na-2H]-	245.09076	153.2
[M]+	224.11554	148.2
[M]-	224.11664	148.2

Literature stripe

literature stripe

Patent stripe

patents stripe