CID 170660

42509-62-6

Structural Information

Molecular Formula

C₅H₈ClN₃O

SMILES

CC(C)N1C(=NC(=O)N1)Cl

InChI

InChI=1S/C5H8ClN3O/c1-3(2)9-4(6)7-5(10)8-9/h3H,1-2H3,(H,8,10)

InChIKey

ZPVFNVKXPPDEOU-UHFFFAOYSA-N

Compound name

3-chloro-2-propan-2-yl-1H-1,2,4-triazol-5-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 17
Patents: 161.03558 Da
Monoisotopic Mass: 1.2
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]+	162.04286	129.7
[M+Na]+	184.02480	141.8
[M+NH4]+	179.06940	136.6
[M+K]+	199.99874	138.8
[M-H]-	160.02830	128.3
[M+Na-2H]-	182.01025	134.2
[M]+	161.03503	131.0
[M]-	161.03613	131.0

Literature stripe

literature stripe

Patent stripe

patents stripe