CID 135546685

252742-72-6

Structural Information

Molecular Formula

C₃H₄ClN₃O

SMILES

C(C1=NNC(=O)N1)Cl

InChI

InChI=1S/C3H4ClN3O/c4-1-2-5-3(8)7-6-2/h1H2,(H2,5,6,7,8)

InChIKey

ZLRBJVJEQXBAAI-UHFFFAOYSA-N

Compound name

3-(chloromethyl)-1,4-dihydro-1,2,4-triazol-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 234
Patents: 133.00429 Da
Monoisotopic Mass: -0.2
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]+	134.01157	121.2
[M+Na]+	155.99351	133.1
[M+NH4]+	151.03811	128.1
[M+K]+	171.96745	129.9
[M-H]-	131.99701	119.4
[M+Na-2H]-	153.97896	126.2
[M]+	133.00374	122.2
[M]-	133.00484	122.2

Literature stripe

literature stripe

Patent stripe

patents stripe