CID 146082444

2408964-95-2

Structural Information

Molecular Formula

C₁₁H₁₁N₃O

SMILES

CC1=CC=CC=C1N2C=NC(=N2)C(=O)C

InChI

InChI=1S/C11H11N3O/c1-8-5-3-4-6-10(8)14-7-12-11(13-14)9(2)15/h3-7H,1-2H3

InChIKey

METQFERGFWBEEB-UHFFFAOYSA-N

Compound name

1-[1-(2-methylphenyl)-1,2,4-triazol-3-yl]ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 201.09021 Da
Monoisotopic Mass: 2.0
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]+	202.097486	143.0
[M+Na]+	224.079428	152.7
[M-H]-	200.082934	146.4
[M+NH4]+	219.124033	160.0
[M+K]+	240.053368	149.7
[M+H-H2O]+	184.087470	134.3
[M+HCOO]-	246.088411	164.6
[M+CH3COO]-	260.104061	185.4
[M+Na-2H]-	222.064876	147.4
[M]+	201.08966142	144.2
[M]-	201.09075858	144.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.