CID 67680

3,5-bis(trifluoromethyl)phenol

Structural Information

Molecular Formula
C8H4F6O
SMILES
C1=C(C=C(C=C1C(F)(F)F)O)C(F)(F)F
InChI
InChI=1S/C8H4F6O/c9-7(10,11)4-1-5(8(12,13)14)3-6(15)2-4/h1-3,15H
InChIKey
ODSXJQYJADZFJX-UHFFFAOYSA-N
Compound name
3,5-bis(trifluoromethyl)phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

1638
Patents

230.01663 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.02391 139.2
[M+Na]+ 253.00585 149.7
[M-H]- 229.00935 134.7
[M+NH4]+ 248.05045 156.8
[M+K]+ 268.97979 146.0
[M+H-H2O]+ 213.01389 129.8
[M+HCOO]- 275.01483 153.1
[M+CH3COO]- 289.03048 186.6
[M+Na-2H]- 250.99130 143.8
[M]+ 230.01608 130.3
[M]- 230.01718 130.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe