CID 135570604

2(5h)-thiophenone, 3-acetyl-4-hydroxy-5-(p-methoxybenzylidene)-

Structural Information

Molecular Formula
C14H12O4S
SMILES
CC(=O)C1=C(/C(=C/C2=CC=C(C=C2)OC)/SC1=O)O
InChI
InChI=1S/C14H12O4S/c1-8(15)12-13(16)11(19-14(12)17)7-9-3-5-10(18-2)6-4-9/h3-7,16H,1-2H3/b11-7-
InChIKey
VUZKDNUOUCKHJK-XFFZJAGNSA-N
Compound name
(5Z)-3-acetyl-4-hydroxy-5-[(4-methoxyphenyl)methylidene]thiophen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.04562 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.052896 160.3
[M+Na]+ 299.034838 169.5
[M-H]- 275.038344 166.8
[M+NH4]+ 294.079443 178.5
[M+K]+ 315.008778 165.3
[M+H-H2O]+ 259.042880 154.8
[M+HCOO]- 321.043821 177.8
[M+CH3COO]- 335.059471 194.1
[M+Na-2H]- 297.020286 158.1
[M]+ 276.04507142 163.9
[M]- 276.04616858 163.9
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.