CID 4189535

16824-50-3

Structural Information

Molecular Formula

C₁₄H₁₂F₃NO

SMILES

CC1=CC=C(C=C1)OC2=C(C=C(C=C2)C(F)(F)F)N

InChI

InChI=1S/C14H12F3NO/c1-9-2-5-11(6-3-9)19-13-7-4-10(8-12(13)18)14(15,16)17/h2-8H,18H2,1H3

InChIKey

FFVRPABHQMXFCC-UHFFFAOYSA-N

Compound name

2-(4-methylphenoxy)-5-(trifluoromethyl)aniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 70
Patents: 267.0871 Da
Monoisotopic Mass: 4.0
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]+	268.09438	156.8
[M+Na]+	290.07632	166.1
[M-H]-	266.07982	159.9
[M+NH4]+	285.12092	173.2
[M+K]+	306.05026	161.4
[M+H-H2O]+	250.08436	147.3
[M+HCOO]-	312.08530	177.0
[M+CH3COO]-	326.10095	199.6
[M+Na-2H]-	288.06177	160.9
[M]+	267.08655	152.9
[M]-	267.08765	152.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe