CID 11622746

Chembl5419457

Structural Information

Molecular Formula
C13H13NO3
SMILES
C1COC(=O)[C@H]1NC(=O)/C=C/C2=CC=CC=C2
InChI
InChI=1S/C13H13NO3/c15-12(14-11-8-9-17-13(11)16)7-6-10-4-2-1-3-5-10/h1-7,11H,8-9H2,(H,14,15)/b7-6+/t11-/m0/s1
InChIKey
HUQWBIATWQKFAF-MLRMMBSGSA-N
Compound name
(E)-N-[(3S)-2-oxooxolan-3-yl]-3-phenylprop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

231.08954 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.09682 151.4
[M+Na]+ 254.07876 157.0
[M-H]- 230.08226 158.3
[M+NH4]+ 249.12336 169.0
[M+K]+ 270.05270 155.0
[M+H-H2O]+ 214.08680 144.6
[M+HCOO]- 276.08774 174.3
[M+CH3COO]- 290.10339 188.8
[M+Na-2H]- 252.06421 154.9
[M]+ 231.08899 149.7
[M]- 231.09009 149.7
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

patents stripe