CID 6400965

5-bromo-1h-benzotriazole

Structural Information

Molecular Formula
C6H4BrN3
SMILES
C1=CC2=NNN=C2C=C1Br
InChI
InChI=1S/C6H4BrN3/c7-4-1-2-5-6(3-4)9-10-8-5/h1-3H,(H,8,9,10)
InChIKey
BQCIJWPKDPZNHD-UHFFFAOYSA-N
Compound name
5-bromo-2H-benzotriazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1625
Patents

196.95886 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.96614 128.8
[M+Na]+ 219.94808 143.6
[M-H]- 195.95158 131.9
[M+NH4]+ 214.99268 150.4
[M+K]+ 235.92202 132.1
[M+H-H2O]+ 179.95612 128.6
[M+HCOO]- 241.95706 149.0
[M+CH3COO]- 255.97271 144.7
[M+Na-2H]- 217.93353 139.9
[M]+ 196.95831 147.5
[M]- 196.95941 147.5
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