CID 2737587

3-fluoro-5-(trifluoromethyl)phenol

Structural Information

Molecular Formula
C7H4F4O
SMILES
C1=C(C=C(C=C1O)F)C(F)(F)F
InChI
InChI=1S/C7H4F4O/c8-5-1-4(7(9,10)11)2-6(12)3-5/h1-3,12H
InChIKey
VNTKPYNBATZMSV-UHFFFAOYSA-N
Compound name
3-fluoro-5-(trifluoromethyl)phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

277
Patents

180.01982 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.02710 128.4
[M+Na]+ 203.00904 138.8
[M-H]- 179.01254 126.4
[M+NH4]+ 198.05364 148.2
[M+K]+ 218.98298 135.7
[M+H-H2O]+ 163.01708 120.6
[M+HCOO]- 225.01802 146.5
[M+CH3COO]- 239.03367 177.8
[M+Na-2H]- 200.99449 134.1
[M]+ 180.01927 122.4
[M]- 180.02037 122.4
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