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

21
Patents

210.96329 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.97057 134.5
[M+Na]+ 233.95251 148.8
[M-H]- 209.95601 141.8
[M+NH4]+ 228.99711 157.5
[M+K]+ 249.92645 139.4
[M+H-H2O]+ 193.96055 135.1
[M+HCOO]- 255.96149 157.1
[M+CH3COO]- 269.97714 151.5
[M+Na-2H]- 231.93796 145.6
[M]+ 210.96274 156.5
[M]- 210.96384 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