CID 119056839

1820739-98-7

Structural Information

Molecular Formula

C₁₁H₁₂F₃NO

SMILES

C1C(CO1)CC2=C(C=CC(=C2)N)C(F)(F)F

InChI

InChI=1S/C11H12F3NO/c12-11(13,14)10-2-1-9(15)4-8(10)3-7-5-16-6-7/h1-2,4,7H,3,5-6,15H2

InChIKey

YRLNIKIBRFUFGR-UHFFFAOYSA-N

Compound name

3-(oxetan-3-ylmethyl)-4-(trifluoromethyl)aniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 231.0871 Da
Monoisotopic Mass: 2.3
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]+	232.094376	147.1
[M+Na]+	254.076318	153.7
[M-H]-	230.079824	150.1
[M+NH4]+	249.120923	157.0
[M+K]+	270.050258	154.6
[M+H-H2O]+	214.084360	133.1
[M+HCOO]-	276.085301	164.2
[M+CH3COO]-	290.100951	194.9
[M+Na-2H]-	252.061766	151.3
[M]+	231.08655142	150.5
[M]-	231.08764858	150.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.