CID 72213313

4-bromo-1-tert-butyl-1h-1,2,3-triazole

Structural Information

Molecular Formula

C₆H₁₀BrN₃

SMILES

CC(C)(C)N1C=C(N=N1)Br

InChI

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

InChIKey

QRFWUDDDVIYMEQ-UHFFFAOYSA-N

Compound name

4-bromo-1-tert-butyltriazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 203.00581 Da
Monoisotopic Mass: 1.6
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]+	204.01309	136.0
[M+Na]+	225.99503	149.6
[M-H]-	201.99853	139.2
[M+NH4]+	221.03963	157.3
[M+K]+	241.96897	139.8
[M+H-H2O]+	186.00307	135.6
[M+HCOO]-	248.00401	154.8
[M+CH3COO]-	262.01966	182.1
[M+Na-2H]-	223.98048	144.4
[M]+	203.00526	155.5
[M]-	203.00636	155.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe