CID 67529373

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

Structural Information

Molecular Formula
C8H5BrFNO
SMILES
C1=CC2=C(C=C1F)ON=C2CBr
InChI
InChI=1S/C8H5BrFNO/c9-4-7-6-2-1-5(10)3-8(6)12-11-7/h1-3H,4H2
InChIKey
RWCMEVMNJHUXAI-UHFFFAOYSA-N
Compound name
3-(bromomethyl)-6-fluoro-1,2-benzoxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

228.95386 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.961136 138.1
[M+Na]+ 251.943078 153.3
[M-H]- 227.946584 144.4
[M+NH4]+ 246.987683 160.6
[M+K]+ 267.917018 143.4
[M+H-H2O]+ 211.951120 137.9
[M+HCOO]- 273.952061 159.7
[M+CH3COO]- 287.967711 154.8
[M+Na-2H]- 249.928526 147.8
[M]+ 228.95331142 159.4
[M]- 228.95440858 159.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe