CID 11321092

145027-96-9

Structural Information

Molecular Formula

C₆H₁₁N₃O₂

SMILES

CCCOC1=NNC(=O)N1C

InChI

InChI=1S/C6H11N3O2/c1-3-4-11-6-8-7-5(10)9(6)2/h3-4H2,1-2H3,(H,7,10)

InChIKey

HSOFIFZZCZLBFE-UHFFFAOYSA-N

Compound name

4-methyl-3-propoxy-1H-1,2,4-triazol-5-one

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 0
References: 79
Patents: 157.08513 Da
Monoisotopic Mass: 0.7
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]+	158.092406	131.0
[M+Na]+	180.074348	141.3
[M-H]-	156.077854	129.9
[M+NH4]+	175.118953	149.5
[M+K]+	196.048288	139.6
[M+H-H2O]+	140.082390	123.9
[M+HCOO]-	202.083331	152.4
[M+CH3COO]-	216.098981	173.5
[M+Na-2H]-	178.059796	136.3
[M]+	157.08458142	133.1
[M]-	157.08567858	133.1

Literature stripe

literature stripe

Patent stripe

patents stripe