CID 154575262

Methyl 4-(1,1-difluoro-2-hydroxyethyl)benzoate

Structural Information

Molecular Formula
C10H10F2O3
SMILES
COC(=O)C1=CC=C(C=C1)C(CO)(F)F
InChI
InChI=1S/C10H10F2O3/c1-15-9(14)7-2-4-8(5-3-7)10(11,12)6-13/h2-5,13H,6H2,1H3
InChIKey
LHFXVPUSDMDPBC-UHFFFAOYSA-N
Compound name
methyl 4-(1,1-difluoro-2-hydroxyethyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

216.0598 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.067076 142.4
[M+Na]+ 239.049018 150.4
[M-H]- 215.052524 142.3
[M+NH4]+ 234.093623 160.4
[M+K]+ 255.022958 148.4
[M+H-H2O]+ 199.057060 135.4
[M+HCOO]- 261.058001 161.3
[M+CH3COO]- 275.073651 184.0
[M+Na-2H]- 237.034466 147.2
[M]+ 216.05925142 141.2
[M]- 216.06034858 141.2
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.