CID 3055704

72766-03-1

Structural Information

Molecular Formula
C13H15NO4
SMILES
CC(C1=CC2=C(C=C1)OCCNC2=O)C(=O)OC
InChI
InChI=1S/C13H15NO4/c1-8(13(16)17-2)9-3-4-11-10(7-9)12(15)14-5-6-18-11/h3-4,7-8H,5-6H2,1-2H3,(H,14,15)
InChIKey
JYWLQOYYUMCENM-UHFFFAOYSA-N
Compound name
methyl 2-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

249.10011 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.10739 153.4
[M+Na]+ 272.08933 162.4
[M+NH4]+ 267.13393 159.0
[M+K]+ 288.06327 159.9
[M-H]- 248.09283 154.2
[M+Na-2H]- 270.07478 156.1
[M]+ 249.09956 154.7
[M]- 249.10066 154.7
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

No patent data available for this compound.