CID 6449054

Beta-alanine, n-(2-(acetylamino)-1-oxo-3-phenyl-2-propenyl)-

Structural Information

Molecular Formula
C14H16N2O4
SMILES
CC(=O)N/C(=C\C1=CC=CC=C1)/C(=O)NCCC(=O)O
InChI
InChI=1S/C14H16N2O4/c1-10(17)16-12(9-11-5-3-2-4-6-11)14(20)15-8-7-13(18)19/h2-6,9H,7-8H2,1H3,(H,15,20)(H,16,17)(H,18,19)/b12-9-
InChIKey
HBRIEWKCLCBIIL-XFXZXTDPSA-N
Compound name
3-[[(Z)-2-acetamido-3-phenylprop-2-enoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.111 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.118276 164.3
[M+Na]+ 299.100218 167.3
[M-H]- 275.103724 165.7
[M+NH4]+ 294.144823 178.2
[M+K]+ 315.074158 165.3
[M+H-H2O]+ 259.108260 156.9
[M+HCOO]- 321.109201 185.4
[M+CH3COO]- 335.124851 200.4
[M+Na-2H]- 297.085666 165.0
[M]+ 276.11045142 162.6
[M]- 276.11154858 162.6
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.