CID 85471350

Resorcinol compound 28

Structural Information

Molecular Formula

C₉H₉F₃O₂

SMILES

CC1=CC(=CC(=C1CC(F)(F)F)O)O

InChI

InChI=1S/C9H9F3O2/c1-5-2-6(13)3-8(14)7(5)4-9(10,11)12/h2-3,13-14H,4H2,1H3

InChIKey

JMBGLSBPUYZWGE-UHFFFAOYSA-N

Compound name

5-methyl-4-(2,2,2-trifluoroethyl)benzene-1,3-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
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	138.4
[M+Na]+	229.04469	148.3
[M-H]-	205.04819	136.4
[M+NH4]+	224.08929	156.8
[M+K]+	245.01863	144.9
[M+H-H2O]+	189.05273	131.5
[M+HCOO]-	251.05367	155.6
[M+CH3COO]-	265.06932	181.6
[M+Na-2H]-	227.03014	142.5
[M]+	206.05492	134.4
[M]-	206.05602	134.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe