CID 122163559

6-bromo-8-(trifluoromethyl)-3,4-dihydro-2h-1,4-benzoxazine

Structural Information

Molecular Formula

C₉H₇BrF₃NO

SMILES

C1COC2=C(C=C(C=C2N1)Br)C(F)(F)F

InChI

InChI=1S/C9H7BrF3NO/c10-5-3-6(9(11,12)13)8-7(4-5)14-1-2-15-8/h3-4,14H,1-2H2

InChIKey

KCHMSPNPXJRRCR-UHFFFAOYSA-N

Compound name

6-bromo-8-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 280.9663 Da
Monoisotopic Mass: 3.2
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]+	281.973576	155.5
[M+Na]+	303.955518	167.2
[M-H]-	279.959024	156.9
[M+NH4]+	299.000123	173.1
[M+K]+	319.929458	155.9
[M+H-H2O]+	263.963560	153.3
[M+HCOO]-	325.964501	166.8
[M+CH3COO]-	339.980151	191.6
[M+Na-2H]-	301.940966	162.8
[M]+	280.96575142	167.7
[M]-	280.96684858	167.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.