CID 3055707

Brn 1128194

Structural Information

Molecular Formula
C12H13NO5
SMILES
COC(=O)CC1=CC2=C(C(=C1)O)OCCNC2=O
InChI
InChI=1S/C12H13NO5/c1-17-10(15)6-7-4-8-11(9(14)5-7)18-3-2-13-12(8)16/h4-5,14H,2-3,6H2,1H3,(H,13,16)
InChIKey
BYMHCSWUFSHDIP-UHFFFAOYSA-N
Compound name
methyl 2-(9-hydroxy-5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

251.07938 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.08666 152.7
[M+Na]+ 274.06860 161.6
[M+NH4]+ 269.11320 157.7
[M+K]+ 290.04254 159.6
[M-H]- 250.07210 152.9
[M+Na-2H]- 272.05405 154.7
[M]+ 251.07883 153.7
[M]- 251.07993 153.7
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.