CID 3053021

Brn 0664670

Structural Information

Molecular Formula

C₁₁H₈F₃N₃O

SMILES

COC1=NC(=CN=N1)C2=CC(=CC=C2)C(F)(F)F

InChI

InChI=1S/C11H8F3N3O/c1-18-10-16-9(6-15-17-10)7-3-2-4-8(5-7)11(12,13)14/h2-6H,1H3

InChIKey

ANYPJWFRQWECTK-UHFFFAOYSA-N

Compound name

3-methoxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 255.06195 Da
Monoisotopic Mass: 2.0
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]+	256.06923	153.4
[M+Na]+	278.05117	163.9
[M-H]-	254.05467	152.7
[M+NH4]+	273.09577	166.3
[M+K]+	294.02511	159.4
[M+H-H2O]+	238.05921	141.6
[M+HCOO]-	300.06015	170.0
[M+CH3COO]-	314.07580	193.4
[M+Na-2H]-	276.03662	160.5
[M]+	255.06140	151.1
[M]-	255.06250	151.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe