CID 5276265

2-methyl-1-(1-phenyltriazol-4-yl)butan-1-one

Structural Information

Molecular Formula

C₁₃H₁₅N₃O

SMILES

CCC(C)C(=O)C1=CN(N=N1)C2=CC=CC=C2

InChI

InChI=1S/C13H15N3O/c1-3-10(2)13(17)12-9-16(15-14-12)11-7-5-4-6-8-11/h4-10H,3H2,1-2H3

InChIKey

BPOFSOHSEGKZFV-UHFFFAOYSA-N

Compound name

2-methyl-1-(1-phenyltriazol-4-yl)butan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 229.1215 Da
Monoisotopic Mass: 2.8
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]+	230.128776	152.2
[M+Na]+	252.110718	159.9
[M-H]-	228.114224	155.0
[M+NH4]+	247.155323	167.7
[M+K]+	268.084658	156.8
[M+H-H2O]+	212.118760	143.0
[M+HCOO]-	274.119701	172.2
[M+CH3COO]-	288.135351	191.1
[M+Na-2H]-	250.096166	155.2
[M]+	229.12095142	153.2
[M]-	229.12204858	153.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.