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]+ 210.042856 140.7
[M+Na]+ 232.024798 153.1
[M-H]- 208.028304 144.2
[M+NH4]+ 227.069403 158.5
[M+K]+ 247.998738 148.3
[M+H-H2O]+ 192.032840 132.6
[M+HCOO]- 254.033781 159.0
[M+CH3COO]- 268.049431 154.5
[M+Na-2H]- 230.010246 145.8
[M]+ 209.03503142 143.9
[M]- 209.03612858 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.