CID 84221901

1-(3,4,5-trifluorophenyl)ethane-1,2-diol

Structural Information

Molecular Formula
C8H7F3O2
SMILES
C1=C(C=C(C(=C1F)F)F)C(CO)O
InChI
InChI=1S/C8H7F3O2/c9-5-1-4(7(13)3-12)2-6(10)8(5)11/h1-2,7,12-13H,3H2
InChIKey
UGOXHGNJILLWPV-UHFFFAOYSA-N
Compound name
1-(3,4,5-trifluorophenyl)ethane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

192.03981 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.047086 133.4
[M+Na]+ 215.029028 143.0
[M-H]- 191.032534 131.3
[M+NH4]+ 210.073633 152.1
[M+K]+ 231.002968 139.8
[M+H-H2O]+ 175.037070 126.1
[M+HCOO]- 237.038011 151.5
[M+CH3COO]- 251.053661 179.8
[M+Na-2H]- 213.014476 136.1
[M]+ 192.03926142 129.1
[M]- 192.04035858 129.1
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

No patent data available for this compound.