CID 3809622

1188479-28-8

Structural Information

Molecular Formula

C₁₄H₁₂F₃NO

SMILES

C1=CC(=CC=C1CN)OC2=CC=C(C=C2)C(F)(F)F

InChI

InChI=1S/C14H12F3NO/c15-14(16,17)11-3-7-13(8-4-11)19-12-5-1-10(9-18)2-6-12/h1-8H,9,18H2

InChIKey

DUHMLJKTANYHCZ-UHFFFAOYSA-N

Compound name

[4-[4-(trifluoromethyl)phenoxy]phenyl]methanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 34
Patents: 267.0871 Da
Monoisotopic Mass: 3.2
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]+	268.09438	156.8
[M+Na]+	290.07632	165.1
[M-H]-	266.07982	159.4
[M+NH4]+	285.12092	172.8
[M+K]+	306.05026	160.4
[M+H-H2O]+	250.08436	147.0
[M+HCOO]-	312.08530	177.0
[M+CH3COO]-	326.10095	198.5
[M+Na-2H]-	288.06177	161.5
[M]+	267.08655	152.4
[M]-	267.08765	152.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe