CID 25323304

Methyl (3r)-3-amino-3-(4-methylphenyl)propanoate hydrochloride

Structural Information

Molecular Formula
C11H15NO2
SMILES
CC1=CC=C(C=C1)[C@@H](CC(=O)OC)N
InChI
InChI=1S/C11H15NO2/c1-8-3-5-9(6-4-8)10(12)7-11(13)14-2/h3-6,10H,7,12H2,1-2H3/t10-/m1/s1
InChIKey
PNLNOOURNGVKGL-SNVBAGLBSA-N
Compound name
methyl (3R)-3-amino-3-(4-methylphenyl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

193.11028 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.11756 143.6
[M+Na]+ 216.09950 150.0
[M-H]- 192.10300 146.8
[M+NH4]+ 211.14410 162.7
[M+K]+ 232.07344 148.7
[M+H-H2O]+ 176.10754 137.4
[M+HCOO]- 238.10848 166.6
[M+CH3COO]- 252.12413 186.9
[M+Na-2H]- 214.08495 146.7
[M]+ 193.10973 143.7
[M]- 193.11083 143.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe