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 148.9
[M+Na]+ 274.06860 154.7
[M-H]- 250.07210 151.5
[M+NH4]+ 269.11320 162.3
[M+K]+ 290.04254 158.1
[M+H-H2O]+ 234.07664 143.0
[M+HCOO]- 296.07758 164.3
[M+CH3COO]- 310.09323 190.2
[M+Na-2H]- 272.05405 153.4
[M]+ 251.07883 146.5
[M]- 251.07993 146.5
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.