CID 73211883

Chembl2401841

Structural Information

Molecular Formula

C₁₁H₁₇NO₂

SMILES

CC1=C(C(=C(C=C1)O)C)OC[C@@H](C)N

InChI

InChI=1S/C11H17NO2/c1-7-4-5-10(13)9(3)11(7)14-6-8(2)12/h4-5,8,13H,6,12H2,1-3H3/t8-/m1/s1

InChIKey

LBHCZYGJQAXJSW-MRVPVSSYSA-N

Compound name

3-[(2R)-2-aminopropoxy]-2,4-dimethylphenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 195.12593 Da
Monoisotopic Mass: 1.8
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]+	196.133206	144.1
[M+Na]+	218.115148	151.9
[M-H]-	194.118654	146.5
[M+NH4]+	213.159753	163.0
[M+K]+	234.089088	149.8
[M+H-H2O]+	178.123190	138.5
[M+HCOO]-	240.124131	166.3
[M+CH3COO]-	254.139781	187.5
[M+Na-2H]-	216.100596	146.5
[M]+	195.12538142	144.5
[M]-	195.12647858	144.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.