CID 155294334

Methyl 6-bromo-3,4-dihydro-2h-1,4-benzoxazine-8-carboxylate

Structural Information

Molecular Formula

C₁₀H₁₀BrNO₃

SMILES

COC(=O)C1=C2C(=CC(=C1)Br)NCCO2

InChI

InChI=1S/C10H10BrNO3/c1-14-10(13)7-4-6(11)5-8-9(7)15-3-2-12-8/h4-5,12H,2-3H2,1H3

InChIKey

LVXZVCHJAARIMH-UHFFFAOYSA-N

Compound name

methyl 6-bromo-3,4-dihydro-2H-1,4-benzoxazine-8-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 270.9844 Da
Monoisotopic Mass: 2.2
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]+	271.991676	150.4
[M+Na]+	293.973618	160.9
[M-H]-	269.977124	155.3
[M+NH4]+	289.018223	168.2
[M+K]+	309.947558	151.2
[M+H-H2O]+	253.981660	150.0
[M+HCOO]-	315.982601	165.5
[M+CH3COO]-	329.998251	190.4
[M+Na-2H]-	291.959066	157.8
[M]+	270.98385142	168.2
[M]-	270.98494858	168.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.