CID 21820752

4,5-dibromo-2-methyl-2h-1,2,3-triazole

Structural Information

Molecular Formula

C₃H₃Br₂N₃

SMILES

CN1N=C(C(=N1)Br)Br

InChI

InChI=1S/C3H3Br2N3/c1-8-6-2(4)3(5)7-8/h1H3

InChIKey

BNHACSBPYOBEEC-UHFFFAOYSA-N

Compound name

4,5-dibromo-2-methyltriazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 86
Patents: 238.86937 Da
Monoisotopic Mass: 2.3
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]+	239.87665	121.1
[M+Na]+	261.85859	135.0
[M-H]-	237.86209	125.8
[M+NH4]+	256.90319	141.2
[M+K]+	277.83253	120.8
[M+H-H2O]+	221.86663	129.2
[M+HCOO]-	283.86757	137.5
[M+CH3COO]-	297.88322	194.4
[M+Na-2H]-	259.84404	130.0
[M]+	238.86882	155.8
[M]-	238.86992	155.8

Literature stripe

literature stripe

Patent stripe

patents stripe