CID 61392934

1803607-88-6

Structural Information

Molecular Formula

C₁₁H₁₀F₃N₃O

SMILES

C1=CC(=CC(=C1)C2=NC(=NO2)CC(F)(F)F)CN

InChI

InChI=1S/C11H10F3N3O/c12-11(13,14)5-9-16-10(18-17-9)8-3-1-2-7(4-8)6-15/h1-4H,5-6,15H2

InChIKey

QYLCTXQJFDVWPU-UHFFFAOYSA-N

Compound name

[3-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]phenyl]methanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 257.0776 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]+	258.084876	152.7
[M+Na]+	280.066818	162.3
[M-H]-	256.070324	153.7
[M+NH4]+	275.111423	167.0
[M+K]+	296.040758	159.0
[M+H-H2O]+	240.074860	142.2
[M+HCOO]-	302.075801	171.2
[M+CH3COO]-	316.091451	194.7
[M+Na-2H]-	278.052266	157.5
[M]+	257.07705142	149.7
[M]-	257.07814858	149.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe