CID 54675950

Brn 1332188

Structural Information

Molecular Formula
C20H13F3O5
SMILES
COC(=O)/C(=C\1/C(=C(C(=O)O1)C2=CC=CC=C2)O)/C3=CC(=CC=C3)C(F)(F)F
InChI
InChI=1S/C20H13F3O5/c1-27-18(25)15(12-8-5-9-13(10-12)20(21,22)23)17-16(24)14(19(26)28-17)11-6-3-2-4-7-11/h2-10,24H,1H3/b17-15-
InChIKey
PRUQBNLUDKQLCM-ICFOKQHNSA-N
Compound name
methyl (2Z)-2-(3-hydroxy-5-oxo-4-phenylfuran-2-ylidene)-2-[3-(trifluoromethyl)phenyl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

390.0715 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.07878 185.5
[M+Na]+ 413.06072 193.5
[M-H]- 389.06422 191.5
[M+NH4]+ 408.10532 196.3
[M+K]+ 429.03466 189.9
[M+H-H2O]+ 373.06876 175.8
[M+HCOO]- 435.06970 200.9
[M+CH3COO]- 449.08535 215.0
[M+Na-2H]- 411.04617 184.0
[M]+ 390.07095 183.7
[M]- 390.07205 183.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.