CID 84252

4-(3-acetyl-4-methoxyphenyl)furan-2(5h)-one

Structural Information

Molecular Formula
C13H12O4
SMILES
CC(=O)C1=C(C=CC(=C1)C2=CC(=O)OC2)OC
InChI
InChI=1S/C13H12O4/c1-8(14)11-5-9(3-4-12(11)16-2)10-6-13(15)17-7-10/h3-6H,7H2,1-2H3
InChIKey
PTNTZAYEADFZLE-UHFFFAOYSA-N
Compound name
3-(3-acetyl-4-methoxyphenyl)-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

232.07356 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.080836 147.7
[M+Na]+ 255.062778 156.6
[M-H]- 231.066284 155.9
[M+NH4]+ 250.107383 166.2
[M+K]+ 271.036718 155.8
[M+H-H2O]+ 215.070820 141.8
[M+HCOO]- 277.071761 171.1
[M+CH3COO]- 291.087411 190.2
[M+Na-2H]- 253.048226 150.7
[M]+ 232.07301142 151.4
[M]- 232.07410858 151.4
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.