CID 3075982

Brn 4197779

Structural Information

Molecular Formula
C12H12F3N3O
SMILES
CCN1C(=NN(C1=O)C)C2=CC(=CC=C2)C(F)(F)F
InChI
InChI=1S/C12H12F3N3O/c1-3-18-10(16-17(2)11(18)19)8-5-4-6-9(7-8)12(13,14)15/h4-7H,3H2,1-2H3
InChIKey
RXZLOYRZINIUKZ-UHFFFAOYSA-N
Compound name
4-ethyl-2-methyl-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

271.09326 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.10054 157.0
[M+Na]+ 294.08248 169.0
[M-H]- 270.08598 157.1
[M+NH4]+ 289.12708 171.8
[M+K]+ 310.05642 164.2
[M+H-H2O]+ 254.09052 146.3
[M+HCOO]- 316.09146 174.3
[M+CH3COO]- 330.10711 197.8
[M+Na-2H]- 292.06793 159.4
[M]+ 271.09271 156.0
[M]- 271.09381 156.0
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.