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]+ 259.94722 145.1
[M+Na]+ 281.92916 160.8
[M-H]- 257.93266 152.3
[M+NH4]+ 276.97376 167.4
[M+K]+ 297.90310 149.2
[M+H-H2O]+ 241.93720 146.1
[M+HCOO]- 303.93814 162.8
[M+CH3COO]- 317.95379 161.6
[M+Na-2H]- 279.91461 154.5
[M]+ 258.93939 169.5
[M]- 258.94049 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.