CID 85471321

2-ethyl-1,5-dihydroxy-3-trifluoromethyl-benzene

Structural Information

Molecular Formula

C₉H₉F₃O₂

SMILES

CCC1=C(C=C(C=C1O)O)C(F)(F)F

InChI

InChI=1S/C9H9F3O2/c1-2-6-7(9(10,11)12)3-5(13)4-8(6)14/h3-4,13-14H,2H2,1H3

InChIKey

KNSOMAAWMTUOTF-UHFFFAOYSA-N

Compound name

4-ethyl-5-(trifluoromethyl)benzene-1,3-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 206.05547 Da
Monoisotopic Mass: 2.9
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]+	207.06275	147.0
[M+Na]+	229.04469	156.1
[M+NH4]+	224.08929	152.1
[M+K]+	245.01863	151.6
[M-H]-	205.04819	143.1
[M+Na-2H]-	227.03014	149.9
[M]+	206.05492	146.9
[M]-	206.05602	146.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe