CID 6415885

716320-92-2

Structural Information

Molecular Formula

C₆H₃Br₂N₃

SMILES

C1=C(C(=CC2=NNN=C21)Br)Br

InChI

InChI=1S/C6H3Br2N3/c7-3-1-5-6(2-4(3)8)10-11-9-5/h1-2H,(H,9,10,11)

InChIKey

DULRVLLMOREPRG-UHFFFAOYSA-N

Compound name

5,6-dibromo-2H-benzotriazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 54
Patents: 274.8694 Da
Monoisotopic Mass: 2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	275.876676	129.3
[M+Na]+	297.858618	143.3
[M-H]-	273.862124	133.9
[M+NH4]+	292.903223	148.5
[M+K]+	313.832558	128.0
[M+H-H2O]+	257.866660	137.9
[M+HCOO]-	319.867601	144.8
[M+CH3COO]-	333.883251	144.4
[M+Na-2H]-	295.844066	139.4
[M]+	274.86885142	163.9
[M]-	274.86994858	163.9

Literature stripe

literature stripe

Patent stripe

patents stripe