CID 2560317

25700-04-3

Structural Information

Molecular Formula

C₁₀H₉N₃O

SMILES

CC(=O)C1=CC=C(C=C1)N2C=NC=N2

InChI

InChI=1S/C10H9N3O/c1-8(14)9-2-4-10(5-3-9)13-7-11-6-12-13/h2-7H,1H3

InChIKey

KSFALYRBPWXTPD-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 140
Patents: 187.07455 Da
Monoisotopic Mass: 1.3
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]+	188.08183	139.4
[M+Na]+	210.06377	153.0
[M+NH4]+	205.10837	146.9
[M+K]+	226.03771	148.8
[M-H]-	186.06727	141.2
[M+Na-2H]-	208.04922	147.8
[M]+	187.07400	141.7
[M]-	187.07510	141.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe