CID 82397990

5-bromo-1,2,3-benzoxadiazole

Structural Information

Molecular Formula
C6H3BrN2O
SMILES
C1=CC2=C(C=C1Br)N=NO2
InChI
InChI=1S/C6H3BrN2O/c7-4-1-2-6-5(3-4)8-9-10-6/h1-3H
InChIKey
PHJJTETWCBBLGZ-UHFFFAOYSA-N
Compound name
5-bromo-1,2,3-benzoxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

197.94289 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.950166 127.8
[M+Na]+ 220.932108 143.0
[M-H]- 196.935614 134.1
[M+NH4]+ 215.976713 150.1
[M+K]+ 236.906048 134.0
[M+H-H2O]+ 180.940150 128.1
[M+HCOO]- 242.941091 150.0
[M+CH3COO]- 256.956741 145.1
[M+Na-2H]- 218.917556 140.0
[M]+ 197.94234142 149.7
[M]- 197.94343858 149.7
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

No patent data available for this compound.