CID 3059

Diflunisal

Structural Information

Molecular Formula
C13H8F2O3
SMILES
C1=CC(=C(C=C1C2=C(C=C(C=C2)F)F)C(=O)O)O
InChI
InChI=1S/C13H8F2O3/c14-8-2-3-9(11(15)6-8)7-1-4-12(16)10(5-7)13(17)18/h1-6,16H,(H,17,18)
InChIKey
HUPFGZXOMWLGNK-UHFFFAOYSA-N
Compound name
5-(2,4-difluorophenyl)-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

724
References

77619
Patents

250.04414 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.05142 149.3
[M+Na]+ 273.03336 159.2
[M-H]- 249.03686 151.9
[M+NH4]+ 268.07796 165.4
[M+K]+ 289.00730 154.6
[M+H-H2O]+ 233.04140 141.2
[M+HCOO]- 295.04234 168.7
[M+CH3COO]- 309.05799 190.3
[M+Na-2H]- 271.01881 151.8
[M]+ 250.04359 146.7
[M]- 250.04469 146.7
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