CID 447994

5-(2-fluoro-5-{(1e)-3-[3-hydroxy-2-(methoxycarbonyl)phenoxy]-1-propen-1-yl}phenyl)-1,2-oxazole-3-carboxylic acid

Structural Information

Molecular Formula
C21H16FNO7
SMILES
COC(=O)C1=C(C=CC=C1OC/C=C/C2=CC(=C(C=C2)F)C3=CC(=NO3)C(=O)O)O
InChI
InChI=1S/C21H16FNO7/c1-28-21(27)19-16(24)5-2-6-17(19)29-9-3-4-12-7-8-14(22)13(10-12)18-11-15(20(25)26)23-30-18/h2-8,10-11,24H,9H2,1H3,(H,25,26)/b4-3+
InChIKey
QKHWJUMLYAYZFS-ONEGZZNKSA-N
Compound name
5-[2-fluoro-5-[(E)-3-(3-hydroxy-2-methoxycarbonylphenoxy)prop-1-enyl]phenyl]-1,2-oxazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

3
Patents

413.0911 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.09838 193.0
[M+Na]+ 436.08032 200.5
[M-H]- 412.08382 199.2
[M+NH4]+ 431.12492 200.7
[M+K]+ 452.05426 197.6
[M+H-H2O]+ 396.08836 183.2
[M+HCOO]- 458.08930 210.5
[M+CH3COO]- 472.10495 218.8
[M+Na-2H]- 434.06577 191.0
[M]+ 413.09055 197.5
[M]- 413.09165 197.5
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