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 151.2
[M+Na]+ 282.04607 162.5
[M-H]- 258.04957 149.9
[M+NH4]+ 277.09067 165.3
[M+K]+ 298.02001 157.9
[M+H-H2O]+ 242.05411 140.7
[M+HCOO]- 304.05505 167.9
[M+CH3COO]- 318.07070 190.2
[M+Na-2H]- 280.03152 155.1
[M]+ 259.05630 148.7
[M]- 259.05740 148.7
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