CID 6449054

N-(2-(acetylamino)-1-oxo-3-phenyl-2-propenyl)beta-alanine

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]+ 277.11828 164.3
[M+Na]+ 299.10022 167.3
[M-H]- 275.10372 165.7
[M+NH4]+ 294.14482 178.2
[M+K]+ 315.07416 165.3
[M+H-H2O]+ 259.10826 156.9
[M+HCOO]- 321.10920 185.4
[M+CH3COO]- 335.12485 200.4
[M+Na-2H]- 297.08567 165.0
[M]+ 276.11045 162.6
[M]- 276.11155 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.