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

3
Patents

174.04924 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.056516 131.3
[M+Na]+ 197.038458 139.9
[M-H]- 173.041964 130.2
[M+NH4]+ 192.083063 150.5
[M+K]+ 213.012398 137.1
[M+H-H2O]+ 157.046500 124.7
[M+HCOO]- 219.047441 150.5
[M+CH3COO]- 233.063091 175.7
[M+Na-2H]- 195.023906 135.3
[M]+ 174.04869142 127.8
[M]- 174.04978858 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