CID 83821056

1378259-89-2

Structural Information

Molecular Formula
C7H6BrN3
SMILES
CN1C2=C(C(=CC=C2)Br)N=N1
InChI
InChI=1S/C7H6BrN3/c1-11-6-4-2-3-5(8)7(6)9-10-11/h2-4H,1H3
InChIKey
RIFALXBGBJHMER-UHFFFAOYSA-N
Compound name
4-bromo-1-methylbenzotriazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

14
Patents

210.9745 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.981776 132.6
[M+Na]+ 233.963718 148.3
[M-H]- 209.967224 137.2
[M+NH4]+ 229.008323 154.6
[M+K]+ 249.937658 137.4
[M+H-H2O]+ 193.971760 132.2
[M+HCOO]- 255.972701 153.9
[M+CH3COO]- 269.988351 149.1
[M+Na-2H]- 231.949166 143.0
[M]+ 210.97395142 153.8
[M]- 210.97504858 153.8
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