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

0
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 140.7
[M+Na]+ 232.02480 153.1
[M-H]- 208.02830 144.2
[M+NH4]+ 227.06940 158.5
[M+K]+ 247.99874 148.3
[M+H-H2O]+ 192.03284 132.6
[M+HCOO]- 254.03378 159.0
[M+CH3COO]- 268.04943 154.5
[M+Na-2H]- 230.01025 145.8
[M]+ 209.03503 143.9
[M]- 209.03613 143.9
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

No patent data available for this compound.