CID 22623129

7-bromo-2-methyl-2h-benzo[b][1,4]oxazin-3(4h)-one

Structural Information

Molecular Formula

C₉H₈BrNO₂

SMILES

CC1C(=O)NC2=C(O1)C=C(C=C2)Br

InChI

InChI=1S/C9H8BrNO2/c1-5-9(12)11-7-3-2-6(10)4-8(7)13-5/h2-5H,1H3,(H,11,12)

InChIKey

QVEHEXXQFGINCG-UHFFFAOYSA-N

Compound name

7-bromo-2-methyl-4H-1,4-benzoxazin-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 31
Patents: 240.97385 Da
Monoisotopic Mass: 2.0
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]+	241.98113	142.5
[M+Na]+	263.96307	154.7
[M-H]-	239.96657	147.9
[M+NH4]+	259.00767	161.9
[M+K]+	279.93701	144.3
[M+H-H2O]+	223.97111	142.6
[M+HCOO]-	285.97205	158.7
[M+CH3COO]-	299.98770	186.5
[M+Na-2H]-	261.94852	150.9
[M]+	240.97330	159.7
[M]-	240.97440	159.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe