CID 145867671

2375249-20-8

Structural Information

Molecular Formula
C8H6F4O
SMILES
C1=CC(=C(C=C1F)[C@@H](C(F)F)O)F
InChI
InChI=1S/C8H6F4O/c9-4-1-2-6(10)5(3-4)7(13)8(11)12/h1-3,7-8,13H/t7-/m0/s1
InChIKey
NPHXSSRICKLZKJ-ZETCQYMHSA-N
Compound name
(1S)-1-(2,5-difluorophenyl)-2,2-difluoroethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

194.03548 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.04276 133.1
[M+Na]+ 217.02470 142.0
[M-H]- 193.02820 130.6
[M+NH4]+ 212.06930 151.9
[M+K]+ 232.99864 139.1
[M+H-H2O]+ 177.03274 124.5
[M+HCOO]- 239.03368 150.4
[M+CH3COO]- 253.04933 182.9
[M+Na-2H]- 215.01015 135.1
[M]+ 194.03493 126.9
[M]- 194.03603 126.9
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