CID 788099

Methyl (s)-3-amino-3-phenylpropanoate

Structural Information

Molecular Formula
C10H13NO2
SMILES
COC(=O)C[C@@H](C1=CC=CC=C1)N
InChI
InChI=1S/C10H13NO2/c1-13-10(12)7-9(11)8-5-3-2-4-6-8/h2-6,9H,7,11H2,1H3/t9-/m0/s1
InChIKey
XKIOBYHZFPTKCZ-VIFPVBQESA-N
Compound name
methyl (3S)-3-amino-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

615
Patents

179.09464 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.10192 139.5
[M+Na]+ 202.08386 145.4
[M-H]- 178.08736 142.5
[M+NH4]+ 197.12846 158.8
[M+K]+ 218.05780 144.2
[M+H-H2O]+ 162.09190 133.2
[M+HCOO]- 224.09284 162.8
[M+CH3COO]- 238.10849 182.7
[M+Na-2H]- 200.06931 143.8
[M]+ 179.09409 138.8
[M]- 179.09519 138.8
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