CID 35793

Mdl-27192

Structural Information

Molecular Formula

C₁₀H₁₀ClN₃O

SMILES

CCN1C(=NNC1=O)C2=CC=C(C=C2)Cl

InChI

InChI=1S/C10H10ClN3O/c1-2-14-9(12-13-10(14)15)7-3-5-8(11)6-4-7/h3-6H,2H2,1H3,(H,13,15)

InChIKey

PXINDYJACXPZIN-UHFFFAOYSA-N

Compound name

3-(4-chlorophenyl)-4-ethyl-1H-1,2,4-triazol-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 29
Patents: 223.05124 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]+	224.05852	146.1
[M+Na]+	246.04046	161.1
[M+NH4]+	241.08506	153.6
[M+K]+	262.01440	155.8
[M-H]-	222.04396	147.7
[M+Na-2H]-	244.02591	153.7
[M]+	223.05069	148.9
[M]-	223.05179	148.9

Literature stripe

literature stripe

Patent stripe

patents stripe