CID 2048402

3-(3,4-dimethoxy-benzylamino)-propan-1-ol

Structural Information

Molecular Formula

C₁₂H₁₉NO₃

SMILES

COC1=C(C=C(C=C1)CNCCCO)OC

InChI

InChI=1S/C12H19NO3/c1-15-11-5-4-10(8-12(11)16-2)9-13-6-3-7-14/h4-5,8,13-14H,3,6-7,9H2,1-2H3

InChIKey

HIKXKHNWFNPXLJ-UHFFFAOYSA-N

Compound name

3-[(3,4-dimethoxyphenyl)methylamino]propan-1-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 2
Patents: 225.13649 Da
Monoisotopic Mass: 0.5
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]+	226.143766	150.8
[M+Na]+	248.125708	157.3
[M-H]-	224.129214	153.0
[M+NH4]+	243.170313	168.4
[M+K]+	264.099648	155.3
[M+H-H2O]+	208.133750	144.2
[M+HCOO]-	270.134691	174.5
[M+CH3COO]-	284.150341	191.1
[M+Na-2H]-	246.111156	155.8
[M]+	225.13594142	154.2
[M]-	225.13703858	154.2

Literature stripe

literature stripe

Patent stripe

patents stripe