CID 16216988

352523-25-2

Structural Information

Molecular Formula
C13H17NO2
SMILES
C=CCOC(=O)C[C@H](CC1=CC=CC=C1)N
InChI
InChI=1S/C13H17NO2/c1-2-8-16-13(15)10-12(14)9-11-6-4-3-5-7-11/h2-7,12H,1,8-10,14H2/t12-/m0/s1
InChIKey
JPSSMRKWVJBAMR-LBPRGKRZSA-N
Compound name
prop-2-enyl (3S)-3-amino-4-phenylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

219.12593 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.133206 152.1
[M+Na]+ 242.115148 157.0
[M-H]- 218.118654 154.5
[M+NH4]+ 237.159753 169.7
[M+K]+ 258.089088 154.5
[M+H-H2O]+ 202.123190 145.3
[M+HCOO]- 264.124131 174.6
[M+CH3COO]- 278.139781 190.9
[M+Na-2H]- 240.100596 154.8
[M]+ 219.12538142 151.8
[M]- 219.12647858 151.8
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.