CID 58656522

651780-00-6

Structural Information

Molecular Formula

C₈H₅Br₂NO

SMILES

C1=CC2=C(C=C1Br)ON=C2CBr

InChI

InChI=1S/C8H5Br2NO/c9-4-7-6-2-1-5(10)3-8(6)12-11-7/h1-3H,4H2

InChIKey

XRSLGVBSVYEZKL-UHFFFAOYSA-N

Compound name

6-bromo-3-(bromomethyl)-1,2-benzoxazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 288.87378 Da
Monoisotopic Mass: 3.0
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]+	289.881056	138.4
[M+Na]+	311.862998	151.9
[M-H]-	287.866504	146.2
[M+NH4]+	306.907603	158.6
[M+K]+	327.836938	138.3
[M+H-H2O]+	271.871040	147.3
[M+HCOO]-	333.871981	155.7
[M+CH3COO]-	347.887631	154.1
[M+Na-2H]-	309.848446	148.0
[M]+	288.87323142	175.5
[M]-	288.87432858	175.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe