CID 20550540

3364-13-4

Structural Information

Molecular Formula

C₁₁H₁₁N₃O

SMILES

CC1=NN(N=C1C(=O)C)C2=CC=CC=C2

InChI

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

InChIKey

XBECQWBFUFIUPC-UHFFFAOYSA-N

Compound name

1-(5-methyl-2-phenyltriazol-4-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 201.09021 Da
Monoisotopic Mass: 2.3
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]+	202.09749	143.8
[M+Na]+	224.07943	157.6
[M+NH4]+	219.12403	151.2
[M+K]+	240.05337	153.4
[M-H]-	200.08293	145.7
[M+Na-2H]-	222.06488	151.7
[M]+	201.08966	146.2
[M]-	201.09076	146.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe