CID 5938177

Acetic acid, (5-(4-methylphenyl)-3-oxo-2(3h)-furanylidene)-, ethyl ester

Structural Information

Molecular Formula
C15H14O4
SMILES
CCOC(=O)/C=C/1\C(=O)C=C(O1)C2=CC=C(C=C2)C
InChI
InChI=1S/C15H14O4/c1-3-18-15(17)9-14-12(16)8-13(19-14)11-6-4-10(2)5-7-11/h4-9H,3H2,1-2H3/b14-9+
InChIKey
NRTCXTQGGHYEJO-NTEUORMPSA-N
Compound name
ethyl (2E)-2-[5-(4-methylphenyl)-3-oxofuran-2-ylidene]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

258.0892 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.09648 156.4
[M+Na]+ 281.07842 164.9
[M-H]- 257.08192 164.3
[M+NH4]+ 276.12302 174.0
[M+K]+ 297.05236 163.1
[M+H-H2O]+ 241.08646 150.2
[M+HCOO]- 303.08740 179.4
[M+CH3COO]- 317.10305 194.1
[M+Na-2H]- 279.06387 158.3
[M]+ 258.08865 159.9
[M]- 258.08975 159.9
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.