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]+ 229.96114 138.1
[M+Na]+ 251.94308 153.3
[M-H]- 227.94658 144.4
[M+NH4]+ 246.98768 160.6
[M+K]+ 267.91702 143.4
[M+H-H2O]+ 211.95112 137.9
[M+HCOO]- 273.95206 159.7
[M+CH3COO]- 287.96771 154.8
[M+Na-2H]- 249.92853 147.8
[M]+ 228.95331 159.4
[M]- 228.95441 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