CID 57927640

1182358-83-3

Structural Information

Molecular Formula

C₄H₇N₃O₂

SMILES

CN1C(=NNC1=O)CO

InChI

InChI=1S/C4H7N3O2/c1-7-3(2-8)5-6-4(7)9/h8H,2H2,1H3,(H,6,9)

InChIKey

JVQISFAXAJZVDE-UHFFFAOYSA-N

Compound name

3-(hydroxymethyl)-4-methyl-1H-1,2,4-triazol-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 90
Patents: 129.05383 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]+	130.061106	123.1
[M+Na]+	152.043048	133.8
[M-H]-	128.046554	120.9
[M+NH4]+	147.087653	142.0
[M+K]+	168.016988	131.6
[M+H-H2O]+	112.051090	116.6
[M+HCOO]-	174.052031	143.6
[M+CH3COO]-	188.067681	165.0
[M+Na-2H]-	150.028496	128.8
[M]+	129.05328142	122.5
[M]-	129.05437858	122.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe