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]+ 193.04709 133.4
[M+Na]+ 215.02903 143.0
[M-H]- 191.03253 131.3
[M+NH4]+ 210.07363 152.1
[M+K]+ 231.00297 139.8
[M+H-H2O]+ 175.03707 126.1
[M+HCOO]- 237.03801 151.5
[M+CH3COO]- 251.05366 179.8
[M+Na-2H]- 213.01448 136.1
[M]+ 192.03926 129.1
[M]- 192.04036 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.