CID 5814646

Methyl (5-(4-methylphenyl)-3-oxo-2(3h)-furanylidene)acetate

Structural Information

Molecular Formula
C14H12O4
SMILES
CC1=CC=C(C=C1)C2=CC(=O)/C(=C\C(=O)OC)/O2
InChI
InChI=1S/C14H12O4/c1-9-3-5-10(6-4-9)12-7-11(15)13(18-12)8-14(16)17-2/h3-8H,1-2H3/b13-8+
InChIKey
VEIIXMIJRSTZOE-MDWZMJQESA-N
Compound name
methyl (2E)-2-[5-(4-methylphenyl)-3-oxofuran-2-ylidene]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

244.07356 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.08084 151.6
[M+Na]+ 267.06278 160.6
[M-H]- 243.06628 159.7
[M+NH4]+ 262.10738 169.8
[M+K]+ 283.03672 159.0
[M+H-H2O]+ 227.07082 145.7
[M+HCOO]- 289.07176 175.0
[M+CH3COO]- 303.08741 191.1
[M+Na-2H]- 265.04823 154.1
[M]+ 244.07301 154.8
[M]- 244.07411 154.8
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.