CID 135570608

Brn 1253604

Structural Information

Molecular Formula
C13H8Cl2O3S
SMILES
CC(=O)C1=C(/C(=C/C2=CC(=C(C=C2)Cl)Cl)/SC1=O)O
InChI
InChI=1S/C13H8Cl2O3S/c1-6(16)11-12(17)10(19-13(11)18)5-7-2-3-8(14)9(15)4-7/h2-5,17H,1H3/b10-5-
InChIKey
JPWKTCZGAVILPJ-YHYXMXQVSA-N
Compound name
(5Z)-3-acetyl-5-[(3,4-dichlorophenyl)methylidene]-4-hydroxythiophen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.95712 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.96440 164.9
[M+Na]+ 336.94634 176.4
[M-H]- 312.94984 171.4
[M+NH4]+ 331.99094 183.3
[M+K]+ 352.92028 169.1
[M+H-H2O]+ 296.95438 161.7
[M+HCOO]- 358.95532 173.0
[M+CH3COO]- 372.97097 198.4
[M+Na-2H]- 334.93179 161.4
[M]+ 313.95657 170.1
[M]- 313.95767 170.1
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

patents stripe