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: 8
Patents: 259.05685 Da
Monoisotopic Mass: 2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	260.064126	151.2
[M+Na]+	282.046068	162.5
[M-H]-	258.049574	149.9
[M+NH4]+	277.090673	165.3
[M+K]+	298.020008	157.9
[M+H-H2O]+	242.054110	140.7
[M+HCOO]-	304.055051	167.9
[M+CH3COO]-	318.070701	190.2
[M+Na-2H]-	280.031516	155.1
[M]+	259.05630142	148.7
[M]-	259.05739858	148.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe