CID 135991660

155432-20-5

Structural Information

Molecular Formula
C10H8F3N3O2
SMILES
CC1=NN(C(=O)N1)C2=CC=C(C=C2)OC(F)(F)F
InChI
InChI=1S/C10H8F3N3O2/c1-6-14-9(17)16(15-6)7-2-4-8(5-3-7)18-10(11,12)13/h2-5H,1H3,(H,14,15,17)
InChIKey
IEPUMYLBRVUGBZ-UHFFFAOYSA-N
Compound name
5-methyl-2-[4-(trifluoromethoxy)phenyl]-4H-1,2,4-triazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

259.05685 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.06413 156.5
[M+Na]+ 282.04607 165.8
[M+NH4]+ 277.09067 160.0
[M+K]+ 298.02001 163.5
[M-H]- 258.04957 152.3
[M+Na-2H]- 280.03152 160.5
[M]+ 259.05630 156.2
[M]- 259.05740 156.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe