CID 79450787

2-[(2,4-difluorophenyl)methyl]propane-1,3-diol

Structural Information

Molecular Formula
C10H12F2O2
SMILES
C1=CC(=C(C=C1F)F)CC(CO)CO
InChI
InChI=1S/C10H12F2O2/c11-9-2-1-8(10(12)4-9)3-7(5-13)6-14/h1-2,4,7,13-14H,3,5-6H2
InChIKey
CRPUIILHODSBAF-UHFFFAOYSA-N
Compound name
2-[(2,4-difluorophenyl)methyl]propane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

202.08054 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.08782 140.8
[M+Na]+ 225.06976 148.5
[M-H]- 201.07326 139.3
[M+NH4]+ 220.11436 158.8
[M+K]+ 241.04370 145.2
[M+H-H2O]+ 185.07780 133.8
[M+HCOO]- 247.07874 159.3
[M+CH3COO]- 261.09439 181.7
[M+Na-2H]- 223.05521 143.6
[M]+ 202.07999 137.9
[M]- 202.08109 137.9
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

No patent data available for this compound.