CID 54675943

Brn 1331198

Structural Information

Molecular Formula
C19H12F2O5
SMILES
COC(=O)/C(=C\1/C(=C(C(=O)O1)C2=CC=CC=C2F)O)/C3=CC=CC=C3F
InChI
InChI=1S/C19H12F2O5/c1-25-18(23)15(11-7-3-5-9-13(11)21)17-16(22)14(19(24)26-17)10-6-2-4-8-12(10)20/h2-9,22H,1H3/b17-15-
InChIKey
YVBMNQUTXRPBHD-ICFOKQHNSA-N
Compound name
methyl (2Z)-2-(2-fluorophenyl)-2-[4-(2-fluorophenyl)-3-hydroxy-5-oxofuran-2-ylidene]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.06528 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.07256 178.3
[M+Na]+ 381.05450 187.2
[M-H]- 357.05800 186.0
[M+NH4]+ 376.09910 190.7
[M+K]+ 397.02844 183.7
[M+H-H2O]+ 341.06254 169.3
[M+HCOO]- 403.06348 196.7
[M+CH3COO]- 417.07913 210.9
[M+Na-2H]- 379.03995 176.1
[M]+ 358.06473 178.3
[M]- 358.06583 178.3
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.