CID 94532

Etafedrine

Structural Information

Molecular Formula

C₁₂H₁₉NO

SMILES

CCN(C)[C@@H](C)[C@@H](C1=CC=CC=C1)O

InChI

InChI=1S/C12H19NO/c1-4-13(3)10(2)12(14)11-8-6-5-7-9-11/h5-10,12,14H,4H2,1-3H3/t10-,12-/m0/s1

InChIKey

IRVLBORJKFZWMI-JQWIXIFHSA-N

Compound name

(1R,2S)-2-[ethyl(methyl)amino]-1-phenylpropan-1-ol

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 4
References: 1498
Patents: 193.14667 Da
Monoisotopic Mass: 2.1
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]+	194.153946	146.5
[M+Na]+	216.135888	151.0
[M-H]-	192.139394	149.7
[M+NH4]+	211.180493	165.5
[M+K]+	232.109828	150.3
[M+H-H2O]+	176.143930	140.1
[M+HCOO]-	238.144871	168.3
[M+CH3COO]-	252.160521	189.9
[M+Na-2H]-	214.121336	149.6
[M]+	193.14612142	146.3
[M]-	193.14721858	146.3

Literature stripe

literature stripe

Patent stripe

patents stripe