CID 5814646

97180-96-6

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]+ 245.080836 151.6
[M+Na]+ 267.062778 160.6
[M-H]- 243.066284 159.7
[M+NH4]+ 262.107383 169.8
[M+K]+ 283.036718 159.0
[M+H-H2O]+ 227.070820 145.7
[M+HCOO]- 289.071761 175.0
[M+CH3COO]- 303.087411 191.1
[M+Na-2H]- 265.048226 154.1
[M]+ 244.07301142 154.8
[M]- 244.07410858 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.