CID 681

Dopamine

Structural Information

Molecular Formula

C₈H₁₁NO₂

SMILES

C1=CC(=C(C=C1CCN)O)O

InChI

InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2

InChIKey

VYFYYTLLBUKUHU-UHFFFAOYSA-N

Compound name

4-(2-aminoethyl)benzene-1,2-diol

Related CIDs

2D Structure

compound 2d structure

10
Annotation Hits: 109730
References: 175703
Patents: 153.07898 Da
Monoisotopic Mass: -1.0
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]+	154.08626	130.7
[M+Na]+	176.06820	138.7
[M-H]-	152.07170	131.8
[M+NH4]+	171.11280	150.3
[M+K]+	192.04214	135.8
[M+H-H2O]+	136.07624	125.6
[M+HCOO]-	198.07718	153.4
[M+CH3COO]-	212.09283	173.7
[M+Na-2H]-	174.05365	136.2
[M]+	153.07843	128.4
[M]-	153.07953	128.4

Literature stripe

literature stripe

Patent stripe

patents stripe