CID 45495597

3-bromo-5-isobutyl-1h-1,2,4-triazole

Structural Information

Molecular Formula

C₆H₁₀BrN₃

SMILES

CC(C)CC1=NC(=NN1)Br

InChI

InChI=1S/C6H10BrN3/c1-4(2)3-5-8-6(7)10-9-5/h4H,3H2,1-2H3,(H,8,9,10)

InChIKey

RJITVBCZEZOLIH-UHFFFAOYSA-N

Compound name

3-bromo-5-(2-methylpropyl)-1H-1,2,4-triazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 203.00581 Da
Monoisotopic Mass: 2.6
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]+	204.013086	135.6
[M+Na]+	225.995028	148.0
[M-H]-	201.998534	137.3
[M+NH4]+	221.039633	155.9
[M+K]+	241.968968	137.3
[M+H-H2O]+	186.003070	134.7
[M+HCOO]-	248.004011	153.5
[M+CH3COO]-	262.019661	180.7
[M+Na-2H]-	223.980476	141.8
[M]+	203.00526142	153.3
[M]-	203.00635858	153.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe