CID 385484

Nsc676720

Structural Information

Molecular Formula

C₉H₉ClN₄O

SMILES

C1=CC(=CC=C1CC2=NNC(=O)N2N)Cl

InChI

InChI=1S/C9H9ClN4O/c10-7-3-1-6(2-4-7)5-8-12-13-9(15)14(8)11/h1-4H,5,11H2,(H,13,15)

InChIKey

MMGCFXABPOMXGC-UHFFFAOYSA-N

Compound name

4-amino-3-[(4-chlorophenyl)methyl]-1H-1,2,4-triazol-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 224.0465 Da
Monoisotopic Mass: 0.9
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]+	225.05378	146.1
[M+Na]+	247.03572	157.2
[M-H]-	223.03922	147.9
[M+NH4]+	242.08032	162.0
[M+K]+	263.00966	151.1
[M+H-H2O]+	207.04376	138.1
[M+HCOO]-	269.04470	163.5
[M+CH3COO]-	283.06035	158.4
[M+Na-2H]-	245.02117	150.3
[M]+	224.04595	145.9
[M]-	224.04705	145.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.