CID 20494937

2297609-50-6

Structural Information

Molecular Formula

C₁₀H₈ClN₃O

SMILES

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

InChI

InChI=1S/C10H8ClN3O/c1-7(15)9-3-2-8(11)4-10(9)14-6-12-5-13-14/h2-6H,1H3

InChIKey

HWUBTIGTLWIXQY-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 221.03558 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]+	222.04286	144.6
[M+Na]+	244.02480	155.4
[M-H]-	220.02830	147.8
[M+NH4]+	239.06940	161.5
[M+K]+	259.99874	150.9
[M+H-H2O]+	204.03284	136.1
[M+HCOO]-	266.03378	161.7
[M+CH3COO]-	280.04943	157.6
[M+Na-2H]-	242.01025	148.9
[M]+	221.03503	147.3
[M]-	221.03613	147.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe