CID 170660

5-chloro-1,2-dihydro-1-isopropyl-3h-1,2,4-triazol-3-one

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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.04286 129.4
[M+Na]+ 184.02480 140.5
[M-H]- 160.02830 128.2
[M+NH4]+ 179.06940 148.5
[M+K]+ 199.99874 137.1
[M+H-H2O]+ 144.03284 123.0
[M+HCOO]- 206.03378 145.1
[M+CH3COO]- 220.04943 173.2
[M+Na-2H]- 182.01025 133.4
[M]+ 161.03503 130.6
[M]- 161.03613 130.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe