CID 2776298

5-bromo-2,1,3-benzoxadiazole

Structural Information

Molecular Formula
C6H3BrN2O
SMILES
C1=CC2=NON=C2C=C1Br
InChI
InChI=1S/C6H3BrN2O/c7-4-1-2-5-6(3-4)9-10-8-5/h1-3H
InChIKey
ZWDFFESFCIACQC-UHFFFAOYSA-N
Compound name
5-bromo-2,1,3-benzoxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

207
Patents

197.94289 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.95017 127.8
[M+Na]+ 220.93211 143.0
[M-H]- 196.93561 134.1
[M+NH4]+ 215.97671 150.1
[M+K]+ 236.90605 134.0
[M+H-H2O]+ 180.94015 128.1
[M+HCOO]- 242.94109 150.0
[M+CH3COO]- 256.95674 145.1
[M+Na-2H]- 218.91756 140.0
[M]+ 197.94234 149.7
[M]- 197.94344 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

literature stripe

Patent stripe

patents stripe