CID 46830365

Wzb117

Structural Information

Molecular Formula
C20H13FO6
SMILES
C1=CC(=CC(=C1)O)C(=O)OC2=C(C(=CC=C2)F)OC(=O)C3=CC(=CC=C3)O
InChI
InChI=1S/C20H13FO6/c21-16-8-3-9-17(26-19(24)12-4-1-6-14(22)10-12)18(16)27-20(25)13-5-2-7-15(23)11-13/h1-11,22-23H
InChIKey
FRSWCCBXIHFKKY-UHFFFAOYSA-N
Compound name
[3-fluoro-2-(3-hydroxybenzoyl)oxyphenyl] 3-hydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

37
References

161
Patents

368.0696 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.07688 181.6
[M+Na]+ 391.05882 188.8
[M-H]- 367.06232 188.1
[M+NH4]+ 386.10342 191.8
[M+K]+ 407.03276 185.2
[M+H-H2O]+ 351.06686 171.5
[M+HCOO]- 413.06780 200.5
[M+CH3COO]- 427.08345 210.4
[M+Na-2H]- 389.04427 182.4
[M]+ 368.06905 182.6
[M]- 368.07015 182.6
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