CID 30634

21441-04-3

Structural Information

Molecular Formula

C₁₁H₁₂BrNO₂

SMILES

CC1(C2=C(C=CC(=C2)Br)N(C(=O)O1)C)C

InChI

InChI=1S/C11H12BrNO2/c1-11(2)8-6-7(12)4-5-9(8)13(3)10(14)15-11/h4-6H,1-3H3

InChIKey

QFXWWJZBORMYDH-UHFFFAOYSA-N

Compound name

6-bromo-1,4,4-trimethyl-3,1-benzoxazin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 269.00513 Da
Monoisotopic Mass: 2.5
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]+	270.012406	147.7
[M+Na]+	291.994348	161.2
[M-H]-	267.997854	154.8
[M+NH4]+	287.038953	169.0
[M+K]+	307.968288	151.7
[M+H-H2O]+	252.002390	148.2
[M+HCOO]-	314.003331	164.8
[M+CH3COO]-	328.018981	195.2
[M+Na-2H]-	289.979796	156.2
[M]+	269.00458142	168.2
[M]-	269.00567858	168.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe