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 149.3
[M+Na]+ 272.08933 154.3
[M-H]- 248.09283 152.8
[M+NH4]+ 267.13393 163.3
[M+K]+ 288.06327 157.9
[M+H-H2O]+ 232.09737 143.3
[M+HCOO]- 294.09831 164.8
[M+CH3COO]- 308.11396 192.9
[M+Na-2H]- 270.07478 153.4
[M]+ 249.09956 146.7
[M]- 249.10066 146.7
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.