CID 3087748

Brn 4189104

Structural Information

Molecular Formula

C₁₀H₁₀FN₃O

SMILES

CN1C(=NN(C1=O)C)C2=CC=C(C=C2)F

InChI

InChI=1S/C10H10FN3O/c1-13-9(12-14(2)10(13)15)7-3-5-8(11)6-4-7/h3-6H,1-2H3

InChIKey

RUJCPPGLVRBNRL-UHFFFAOYSA-N

Compound name

5-(4-fluorophenyl)-2,4-dimethyl-1,2,4-triazol-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 207.0808 Da
Monoisotopic Mass: 1.3
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]+	208.088076	141.1
[M+Na]+	230.070018	153.5
[M-H]-	206.073524	143.9
[M+NH4]+	225.114623	158.5
[M+K]+	246.043958	149.7
[M+H-H2O]+	190.078060	132.1
[M+HCOO]-	252.079001	163.0
[M+CH3COO]-	266.094651	186.7
[M+Na-2H]-	228.055466	145.1
[M]+	207.08025142	142.4
[M]-	207.08134858	142.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.