CID 161126

Alpha-methylepinine

Structural Information

Molecular Formula

C₁₀H₁₅NO₂

SMILES

CC(CC1=CC(=C(C=C1)O)O)NC

InChI

InChI=1S/C10H15NO2/c1-7(11-2)5-8-3-4-9(12)10(13)6-8/h3-4,6-7,11-13H,5H2,1-2H3

InChIKey

NTCPGTZTPGFNOM-UHFFFAOYSA-N

Compound name

4-[2-(methylamino)propyl]benzene-1,2-diol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 41
References: 178
Patents: 181.11028 Da
Monoisotopic Mass: 0.0
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]+	182.117556	139.8
[M+Na]+	204.099498	146.6
[M-H]-	180.103004	141.1
[M+NH4]+	199.144103	158.6
[M+K]+	220.073438	144.2
[M+H-H2O]+	164.107540	134.4
[M+HCOO]-	226.108481	161.5
[M+CH3COO]-	240.124131	181.3
[M+Na-2H]-	202.084946	144.1
[M]+	181.10973142	138.6
[M]-	181.11082858	138.6

Literature stripe

literature stripe

Patent stripe

patents stripe