CID 154699959

Ns00117677

Structural Information

Molecular Formula

C₉H₁₇N₃O

SMILES

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

InChI

InChI=1S/C9H17N3O/c1-4-7-12-9(13)11(6-3)8(5-2)10-12/h4-7H2,1-3H3

InChIKey

SLLRYCOTOHVHSM-UHFFFAOYSA-N

Compound name

4,5-diethyl-2-propyl-1,2,4-triazol-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 183.13716 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]+	184.144436	140.5
[M+Na]+	206.126378	151.0
[M-H]-	182.129884	140.7
[M+NH4]+	201.170983	159.1
[M+K]+	222.100318	148.9
[M+H-H2O]+	166.134420	133.1
[M+HCOO]-	228.135361	162.2
[M+CH3COO]-	242.151011	184.3
[M+Na-2H]-	204.111826	144.0
[M]+	183.13661142	144.6
[M]-	183.13770858	144.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.