CID 14292613

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

Structural Information

Molecular Formula
C9H8ClN3O
SMILES
CN1C(=O)N(C(=N1)Cl)C2=CC=CC=C2
InChI
InChI=1S/C9H8ClN3O/c1-12-9(14)13(8(10)11-12)7-5-3-2-4-6-7/h2-6H,1H3
InChIKey
AYXDDSTZPWUOPC-UHFFFAOYSA-N
Compound name
5-chloro-2-methyl-4-phenyl-1,2,4-triazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

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References

0
Patents

209.03558 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.04286 141.0
[M+Na]+ 232.02480 156.7
[M+NH4]+ 227.06940 149.0
[M+K]+ 247.99874 151.3
[M-H]- 208.02830 143.1
[M+Na-2H]- 230.01025 149.5
[M]+ 209.03503 144.1
[M]- 209.03613 144.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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No patent data available for this compound.