CID 135570604

Brn 1318511

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]+ 277.05290 160.3
[M+Na]+ 299.03484 169.5
[M-H]- 275.03834 166.8
[M+NH4]+ 294.07944 178.5
[M+K]+ 315.00878 165.3
[M+H-H2O]+ 259.04288 154.8
[M+HCOO]- 321.04382 177.8
[M+CH3COO]- 335.05947 194.1
[M+Na-2H]- 297.02029 158.1
[M]+ 276.04507 163.9
[M]- 276.04617 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.