CID 21980099

5-bromo-2-ethenyl-1,3-benzoxazole

Structural Information

Molecular Formula
C9H6BrNO
SMILES
C=CC1=NC2=C(O1)C=CC(=C2)Br
InChI
InChI=1S/C9H6BrNO/c1-2-9-11-7-5-6(10)3-4-8(7)12-9/h2-5H,1H2
InChIKey
SJFNTQSFNAYHDB-UHFFFAOYSA-N
Compound name
5-bromo-2-ethenyl-1,3-benzoxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

222.96329 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.97057 137.6
[M+Na]+ 245.95251 152.7
[M-H]- 221.95601 145.2
[M+NH4]+ 240.99711 160.4
[M+K]+ 261.92645 142.5
[M+H-H2O]+ 205.96055 138.3
[M+HCOO]- 267.96149 160.1
[M+CH3COO]- 281.97714 154.6
[M+Na-2H]- 243.93796 147.5
[M]+ 222.96274 159.7
[M]- 222.96384 159.7
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