CID 177546089

2-hydroxy-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-1-one

Structural Information

Molecular Formula

C₈H₁₃N₃O₂

SMILES

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

InChI

InChI=1S/C8H13N3O2/c1-8(2,3)6(12)7(13)11-5-9-4-10-11/h4-6,12H,1-3H3

InChIKey

LTBIUCDCSLBASR-UHFFFAOYSA-N

Compound name

2-hydroxy-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-1-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 183.10077 Da
Monoisotopic Mass: 1.0
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]+	184.108046	141.4
[M+Na]+	206.089988	149.0
[M-H]-	182.093494	140.0
[M+NH4]+	201.134593	158.4
[M+K]+	222.063928	148.3
[M+H-H2O]+	166.098030	134.4
[M+HCOO]-	228.098971	158.7
[M+CH3COO]-	242.114621	177.8
[M+Na-2H]-	204.075436	145.6
[M]+	183.10022142	141.5
[M]-	183.10131858	141.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.