CID 210619

Brn 1123077

Structural Information

Molecular Formula

C₁₄H₁₈BrNO₂

SMILES

CC(C)CN1C2=C(C=C(C=C2)Br)C(OC1=O)(C)C

InChI

InChI=1S/C14H18BrNO2/c1-9(2)8-16-12-6-5-10(15)7-11(12)14(3,4)18-13(16)17/h5-7,9H,8H2,1-4H3

InChIKey

YOSNBAAGDFSZHM-UHFFFAOYSA-N

Compound name

6-bromo-4,4-dimethyl-1-(2-methylpropyl)-3,1-benzoxazin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 311.0521 Da
Monoisotopic Mass: 3.9
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]+	312.059376	161.8
[M+Na]+	334.041318	173.8
[M-H]-	310.044824	168.4
[M+NH4]+	329.085923	181.4
[M+K]+	350.015258	163.9
[M+H-H2O]+	294.049360	161.8
[M+HCOO]-	356.050301	176.8
[M+CH3COO]-	370.065951	204.4
[M+Na-2H]-	332.026766	167.5
[M]+	311.05155142	182.6
[M]-	311.05264858	182.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.