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 162.7
[M+Na]+ 299.03484 173.8
[M+NH4]+ 294.07944 169.6
[M+K]+ 315.00878 168.2
[M-H]- 275.03834 164.5
[M+Na-2H]- 297.02029 166.7
[M]+ 276.04507 165.0
[M]- 276.04617 165.0
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.