CID 72222185

4-ethyl-3-(trifluoromethyl)phenol

Structural Information

Molecular Formula
C9H9F3O
SMILES
CCC1=C(C=C(C=C1)O)C(F)(F)F
InChI
InChI=1S/C9H9F3O/c1-2-6-3-4-7(13)5-8(6)9(10,11)12/h3-5,13H,2H2,1H3
InChIKey
XXULHUABPZQROF-UHFFFAOYSA-N
Compound name
4-ethyl-3-(trifluoromethyl)phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

190.06055 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.06783 135.0
[M+Na]+ 213.04977 144.6
[M-H]- 189.05327 134.1
[M+NH4]+ 208.09437 154.6
[M+K]+ 229.02371 141.4
[M+H-H2O]+ 173.05781 127.8
[M+HCOO]- 235.05875 153.5
[M+CH3COO]- 249.07440 181.0
[M+Na-2H]- 211.03522 140.3
[M]+ 190.06000 131.1
[M]- 190.06110 131.1
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