CID 53847253

Methyl 3,5-difluoro-4-hydroxybenzoate

Structural Information

Molecular Formula
C8H6F2O3
SMILES
COC(=O)C1=CC(=C(C(=C1)F)O)F
InChI
InChI=1S/C8H6F2O3/c1-13-8(12)4-2-5(9)7(11)6(10)3-4/h2-3,11H,1H3
InChIKey
GNFQIZAZPRYIFJ-UHFFFAOYSA-N
Compound name
methyl 3,5-difluoro-4-hydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

52
Patents

188.0285 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.03578 131.6
[M+Na]+ 211.01772 142.0
[M-H]- 187.02122 132.4
[M+NH4]+ 206.06232 151.3
[M+K]+ 226.99166 140.1
[M+H-H2O]+ 171.02576 125.0
[M+HCOO]- 233.02670 152.8
[M+CH3COO]- 247.04235 180.0
[M+Na-2H]- 209.00317 135.5
[M]+ 188.02795 131.1
[M]- 188.02905 131.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe