CID 71291

O-acetylephedrine

Structural Information

Molecular Formula
C12H17NO2
SMILES
C[C@@H]([C@@H](C1=CC=CC=C1)OC(=O)C)NC
InChI
InChI=1S/C12H17NO2/c1-9(13-3)12(15-10(2)14)11-7-5-4-6-8-11/h4-9,12-13H,1-3H3/t9-,12-/m0/s1
InChIKey
WCDSTFHSWVDGPD-CABZTGNLSA-N
Compound name
[(1R,2S)-2-(methylamino)-1-phenylpropyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

207.12593 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.13321 148.5
[M+Na]+ 230.11515 153.3
[M-H]- 206.11865 151.7
[M+NH4]+ 225.15975 166.8
[M+K]+ 246.08909 152.5
[M+H-H2O]+ 190.12319 141.9
[M+HCOO]- 252.12413 170.8
[M+CH3COO]- 266.13978 190.3
[M+Na-2H]- 228.10060 151.6
[M]+ 207.12538 148.9
[M]- 207.12648 148.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe