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

12
Patents

206.05547 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe