CID 1694

Tetrabromo-2-benzotriazole

Structural Information

Molecular Formula
C6HBr4N3
SMILES
C1(=C(C2=NNN=C2C(=C1Br)Br)Br)Br
InChI
InChI=1S/C6HBr4N3/c7-1-2(8)4(10)6-5(3(1)9)11-13-12-6/h(H,11,12,13)
InChIKey
OMZYUVOATZSGJY-UHFFFAOYSA-N
Compound name
4,5,6,7-tetrabromo-2H-benzotriazole
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

174
References

551
Patents

430.6904 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.69768 136.1
[M+Na]+ 453.67962 143.9
[M-H]- 429.68312 139.6
[M+NH4]+ 448.72422 146.6
[M+K]+ 469.65356 131.6
[M+H-H2O]+ 413.68766 155.3
[M+HCOO]- 475.68860 142.1
[M+CH3COO]- 489.70425 144.8
[M+Na-2H]- 451.66507 140.9
[M]+ 430.68985 175.4
[M]- 430.69095 175.4
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