CID 139595461

4-(4-chlorophenyl)-1-(1h-1,2,4-triazol-1-yl)butan-2-one

Structural Information

Molecular Formula

C₁₂H₁₂ClN₃O

SMILES

C1=CC(=CC=C1CCC(=O)CN2C=NC=N2)Cl

InChI

InChI=1S/C12H12ClN3O/c13-11-4-1-10(2-5-11)3-6-12(17)7-16-9-14-8-15-16/h1-2,4-5,8-9H,3,6-7H2

InChIKey

ISNFABYLLXYESP-UHFFFAOYSA-N

Compound name

4-(4-chlorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 2
Patents: 249.0669 Da
Monoisotopic Mass: 2.4
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]+	250.07418	154.0
[M+Na]+	272.05612	168.0
[M+NH4]+	267.10072	161.4
[M+K]+	288.03006	162.4
[M-H]-	248.05962	155.7
[M+Na-2H]-	270.04157	161.9
[M]+	249.06635	156.6
[M]-	249.06745	156.6

Literature stripe

literature stripe

Patent stripe

patents stripe