CID 22088437

223792-93-6

Structural Information

Molecular Formula
C8H6BrNO
SMILES
C1=CC(=C2C(=C1)OC=N2)CBr
InChI
InChI=1S/C8H6BrNO/c9-4-6-2-1-3-7-8(6)10-5-11-7/h1-3,5H,4H2
InChIKey
HMNKDIONYRTFOV-UHFFFAOYSA-N
Compound name
4-(bromomethyl)-1,3-benzoxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

210.96329 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.970566 134.5
[M+Na]+ 233.952508 148.8
[M-H]- 209.956014 141.8
[M+NH4]+ 228.997113 157.5
[M+K]+ 249.926448 139.4
[M+H-H2O]+ 193.960550 135.1
[M+HCOO]- 255.961491 157.1
[M+CH3COO]- 269.977141 151.5
[M+Na-2H]- 231.937956 145.6
[M]+ 210.96274142 156.5
[M]- 210.96383858 156.5
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