CID 3075980

Brn 4195873

Structural Information

Molecular Formula
C11H10F3N3O
SMILES
CCN1C(=NNC1=O)C2=CC(=CC=C2)C(F)(F)F
InChI
InChI=1S/C11H10F3N3O/c1-2-17-9(15-16-10(17)18)7-4-3-5-8(6-7)11(12,13)14/h3-6H,2H2,1H3,(H,16,18)
InChIKey
MTGXJWRECSAOKX-UHFFFAOYSA-N
Compound name
4-ethyl-3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

257.0776 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.08488 152.8
[M+Na]+ 280.06682 163.9
[M-H]- 256.07032 151.4
[M+NH4]+ 275.11142 167.2
[M+K]+ 296.04076 158.5
[M+H-H2O]+ 240.07486 142.3
[M+HCOO]- 302.07580 169.0
[M+CH3COO]- 316.09145 191.1
[M+Na-2H]- 278.05227 156.1
[M]+ 257.07705 149.3
[M]- 257.07815 149.3
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.