CID 135491005

3h-1,2,4-triazol-3-one, 1,2-dihydro-5-propoxy-

Structural Information

Molecular Formula

C₅H₉N₃O₂

SMILES

CCCOC1=NNC(=O)N1

InChI

InChI=1S/C5H9N3O2/c1-2-3-10-5-6-4(9)7-8-5/h2-3H2,1H3,(H2,6,7,8,9)

InChIKey

NZOCFJZFUNJROE-UHFFFAOYSA-N

Compound name

3-propoxy-1,4-dihydro-1,2,4-triazol-5-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 25
Patents: 143.06947 Da
Monoisotopic Mass: 0.5
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]+	144.07675	127.5
[M+Na]+	166.05869	136.8
[M-H]-	142.06219	124.8
[M+NH4]+	161.10329	145.5
[M+K]+	182.03263	134.5
[M+H-H2O]+	126.06673	120.4
[M+HCOO]-	188.06767	147.8
[M+CH3COO]-	202.08332	166.8
[M+Na-2H]-	164.04414	133.5
[M]+	143.06892	126.9
[M]-	143.07002	126.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe