CID 39097334

5-bromo-3-(2-chloroethyl)-1,2-benzoxazole

Structural Information

Molecular Formula
C9H7BrClNO
SMILES
C1=CC2=C(C=C1Br)C(=NO2)CCCl
InChI
InChI=1S/C9H7BrClNO/c10-6-1-2-9-7(5-6)8(3-4-11)12-13-9/h1-2,5H,3-4H2
InChIKey
OLJYFWNPPAZXBO-UHFFFAOYSA-N
Compound name
5-bromo-3-(2-chloroethyl)-1,2-benzoxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

258.93994 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.947216 145.1
[M+Na]+ 281.929158 160.8
[M-H]- 257.932664 152.3
[M+NH4]+ 276.973763 167.4
[M+K]+ 297.903098 149.2
[M+H-H2O]+ 241.937200 146.1
[M+HCOO]- 303.938141 162.8
[M+CH3COO]- 317.953791 161.6
[M+Na-2H]- 279.914606 154.5
[M]+ 258.93939142 169.5
[M]- 258.94048858 169.5
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

No patent data available for this compound.