CID 794106

Brn 5435735

Structural Information

Molecular Formula
C13H9FO4
SMILES
COC(=O)/C=C/1\C(=O)C=C(O1)C2=CC=C(C=C2)F
InChI
InChI=1S/C13H9FO4/c1-17-13(16)7-12-10(15)6-11(18-12)8-2-4-9(14)5-3-8/h2-7H,1H3/b12-7+
InChIKey
LXADYEUJCYSOLI-KPKJPENVSA-N
Compound name
methyl (2E)-2-[5-(4-fluorophenyl)-3-oxofuran-2-ylidene]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.0485 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.05578 149.9
[M+Na]+ 271.03772 159.3
[M-H]- 247.04122 156.8
[M+NH4]+ 266.08232 167.8
[M+K]+ 287.01166 157.5
[M+H-H2O]+ 231.04576 143.1
[M+HCOO]- 293.04670 172.5
[M+CH3COO]- 307.06235 190.7
[M+Na-2H]- 269.02317 152.3
[M]+ 248.04795 151.6
[M]- 248.04905 151.6
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.