CID 58204489

1282517-73-0

Structural Information

Molecular Formula

C₇H₁₀BrN₃O

SMILES

CC(C)N1C(=NC=N1)C(=O)CBr

InChI

InChI=1S/C7H10BrN3O/c1-5(2)11-7(6(12)3-8)9-4-10-11/h4-5H,3H2,1-2H3

InChIKey

CSFDXXWZGBUKOG-UHFFFAOYSA-N

Compound name

2-bromo-1-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 43
Patents: 231.00072 Da
Monoisotopic Mass: 1.5
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]+	232.00800	140.5
[M+Na]+	253.98994	152.8
[M-H]-	229.99344	143.4
[M+NH4]+	249.03454	160.2
[M+K]+	269.96388	143.1
[M+H-H2O]+	213.99798	139.2
[M+HCOO]-	275.99892	158.9
[M+CH3COO]-	290.01457	187.8
[M+Na-2H]-	251.97539	145.6
[M]+	231.00017	160.4
[M]-	231.00127	160.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe