CID 3088271

Brn 4194825

Structural Information

Molecular Formula

C₁₃H₁₆ClN₃O

SMILES

CCCN1C(=O)N(C(=N1)C2=CC=C(C=C2)Cl)CC

InChI

InChI=1S/C13H16ClN3O/c1-3-9-17-13(18)16(4-2)12(15-17)10-5-7-11(14)8-6-10/h5-8H,3-4,9H2,1-2H3

InChIKey

HZBQHUZXZWRDEP-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 265.09818 Da
Monoisotopic Mass: 3.1
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]+	266.105456	159.0
[M+Na]+	288.087398	170.6
[M-H]-	264.090904	162.3
[M+NH4]+	283.132003	174.9
[M+K]+	304.061338	164.8
[M+H-H2O]+	248.095440	150.4
[M+HCOO]-	310.096381	176.0
[M+CH3COO]-	324.112031	196.6
[M+Na-2H]-	286.072846	161.3
[M]+	265.09763142	164.1
[M]-	265.09872858	164.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.