CID 154814492

2550997-79-8

Structural Information

Molecular Formula
C13H17NO2
SMILES
COC(=O)[C@@H](CC1=CC=CC(=C1)CC=C)N
InChI
InChI=1S/C13H17NO2/c1-3-5-10-6-4-7-11(8-10)9-12(14)13(15)16-2/h3-4,6-8,12H,1,5,9,14H2,2H3/t12-/m1/s1
InChIKey
XQMXGRFAUGXHJO-GFCCVEGCSA-N
Compound name
methyl (2R)-2-amino-3-(3-prop-2-enylphenyl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

219.12593 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.13321 151.5
[M+Na]+ 242.11515 157.4
[M-H]- 218.11865 154.4
[M+NH4]+ 237.15975 169.4
[M+K]+ 258.08909 154.9
[M+H-H2O]+ 202.12319 145.0
[M+HCOO]- 264.12413 174.0
[M+CH3COO]- 278.13978 192.1
[M+Na-2H]- 240.10060 153.6
[M]+ 219.12538 151.6
[M]- 219.12648 151.6
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

No patent data available for this compound.