CID 3055705

Brn 1128312

Structural Information

Molecular Formula

C₁₂H₁₂ClNO₄

SMILES

COC(=O)CC1=CC2=C(C(=C1)Cl)OCCNC2=O

InChI

InChI=1S/C12H12ClNO4/c1-17-10(15)6-7-4-8-11(9(13)5-7)18-3-2-14-12(8)16/h4-5H,2-3,6H2,1H3,(H,14,16)

InChIKey

YVYGOJWJELXOFY-UHFFFAOYSA-N

Compound name

methyl 2-(9-chloro-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: 269.04547 Da
Monoisotopic Mass: 1.4
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]+	270.052746	150.9
[M+Na]+	292.034688	158.9
[M-H]-	268.038194	154.5
[M+NH4]+	287.079293	165.4
[M+K]+	308.008628	160.6
[M+H-H2O]+	252.042730	145.2
[M+HCOO]-	314.043671	163.5
[M+CH3COO]-	328.059321	193.9
[M+Na-2H]-	290.020136	155.6
[M]+	269.04492142	150.8
[M]-	269.04601858	150.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.