CID 12640348

(1r)-2,2,2-trifluoro-1-(4-fluorophenyl)ethan-1-ol

Structural Information

Molecular Formula
C8H6F4O
SMILES
C1=CC(=CC=C1[C@H](C(F)(F)F)O)F
InChI
InChI=1S/C8H6F4O/c9-6-3-1-5(2-4-6)7(13)8(10,11)12/h1-4,7,13H/t7-/m1/s1
InChIKey
BDQHSIMDNYIOMB-SSDOTTSWSA-N
Compound name
(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

79
Patents

194.03548 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.04276 133.5
[M+Na]+ 217.02470 142.3
[M-H]- 193.02820 131.0
[M+NH4]+ 212.06930 152.4
[M+K]+ 232.99864 139.4
[M+H-H2O]+ 177.03274 125.3
[M+HCOO]- 239.03368 150.3
[M+CH3COO]- 253.04933 180.5
[M+Na-2H]- 215.01015 138.1
[M]+ 194.03493 127.0
[M]- 194.03603 127.0
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