CID 3041177

53581-64-9

Structural Information

Molecular Formula

C₁₂H₁₉NO₂

SMILES

CC(CCC1=CC(=C(C=C1)OC)OC)N

InChI

InChI=1S/C12H19NO2/c1-9(13)4-5-10-6-7-11(14-2)12(8-10)15-3/h6-9H,4-5,13H2,1-3H3

InChIKey

GKVCAXLHDBMIPO-UHFFFAOYSA-N

Compound name

4-(3,4-dimethoxyphenyl)butan-2-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 25
Patents: 209.14159 Da
Monoisotopic Mass: 1.6
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]+	210.14887	148.6
[M+Na]+	232.13081	155.4
[M-H]-	208.13431	151.8
[M+NH4]+	227.17541	167.4
[M+K]+	248.10475	153.9
[M+H-H2O]+	192.13885	142.3
[M+HCOO]-	254.13979	172.0
[M+CH3COO]-	268.15544	191.8
[M+Na-2H]-	230.11626	151.7
[M]+	209.14104	150.9
[M]-	209.14214	150.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe