CID 491921

Diflunisal methyl ester

Structural Information

Molecular Formula
C14H10F2O3
SMILES
COC(=O)C1=C(C=CC(=C1)C2=C(C=C(C=C2)F)F)O
InChI
InChI=1S/C14H10F2O3/c1-19-14(18)11-6-8(2-5-13(11)17)10-4-3-9(15)7-12(10)16/h2-7,17H,1H3
InChIKey
QMPIMDAYFIIMIH-UHFFFAOYSA-N
Compound name
methyl 5-(2,4-difluorophenyl)-2-hydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

73
Patents

264.0598 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.06708 153.8
[M+Na]+ 287.04902 163.7
[M-H]- 263.05252 157.6
[M+NH4]+ 282.09362 170.1
[M+K]+ 303.02296 159.8
[M+H-H2O]+ 247.05706 145.2
[M+HCOO]- 309.05800 174.4
[M+CH3COO]- 323.07365 195.1
[M+Na-2H]- 285.03447 156.1
[M]+ 264.05925 153.3
[M]- 264.06035 153.3
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