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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	252.086656	148.9
[M+Na]+	274.068598	154.7
[M-H]-	250.072104	151.5
[M+NH4]+	269.113203	162.3
[M+K]+	290.042538	158.1
[M+H-H2O]+	234.076640	143.0
[M+HCOO]-	296.077581	164.3
[M+CH3COO]-	310.093231	190.2
[M+Na-2H]-	272.054046	153.4
[M]+	251.07883142	146.5
[M]-	251.07992858	146.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.