CID 106534656

1-(3,5-difluorophenyl)ethane-1,2-diol

Structural Information

Molecular Formula
C8H8F2O2
SMILES
C1=C(C=C(C=C1F)F)C(CO)O
InChI
InChI=1S/C8H8F2O2/c9-6-1-5(8(12)4-11)2-7(10)3-6/h1-3,8,11-12H,4H2
InChIKey
NJTFFIYTPAUELW-UHFFFAOYSA-N
Compound name
1-(3,5-difluorophenyl)ethane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

174.04924 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.05652 131.3
[M+Na]+ 197.03846 139.9
[M-H]- 173.04196 130.2
[M+NH4]+ 192.08306 150.5
[M+K]+ 213.01240 137.1
[M+H-H2O]+ 157.04650 124.7
[M+HCOO]- 219.04744 150.5
[M+CH3COO]- 233.06309 175.7
[M+Na-2H]- 195.02391 135.3
[M]+ 174.04869 127.8
[M]- 174.04979 127.8
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