CID 38240

Escaline

Structural Information

Molecular Formula

C₁₂H₁₉NO₃

SMILES

CCOC1=C(C=C(C=C1OC)CCN)OC

InChI

InChI=1S/C12H19NO3/c1-4-16-12-10(14-2)7-9(5-6-13)8-11(12)15-3/h7-8H,4-6,13H2,1-3H3

InChIKey

RHOGRSKNWDNCDN-UHFFFAOYSA-N

Compound name

2-(4-ethoxy-3,5-dimethoxyphenyl)ethanamine

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 5
References: 138
Patents: 225.13649 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]+	226.143766	150.6
[M+Na]+	248.125708	158.5
[M-H]-	224.129214	154.1
[M+NH4]+	243.170313	169.1
[M+K]+	264.099648	157.2
[M+H-H2O]+	208.133750	144.2
[M+HCOO]-	270.134691	175.3
[M+CH3COO]-	284.150341	194.2
[M+Na-2H]-	246.111156	154.4
[M]+	225.13594142	155.4
[M]-	225.13703858	155.4

Literature stripe

literature stripe

Patent stripe

patents stripe