CID 135570601

Brn 1261986

Structural Information

Molecular Formula
C15H12Cl2O3S
SMILES
CCCC(=O)C1=C(/C(=C/C2=C(C=C(C=C2)Cl)Cl)/SC1=O)O
InChI
InChI=1S/C15H12Cl2O3S/c1-2-3-11(18)13-14(19)12(21-15(13)20)6-8-4-5-9(16)7-10(8)17/h4-7,19H,2-3H2,1H3/b12-6-
InChIKey
DDJQLJGLRIIHEO-SDQBBNPISA-N
Compound name
(5Z)-3-butanoyl-5-[(2,4-dichlorophenyl)methylidene]-4-hydroxythiophen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

341.98843 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.99571 173.8
[M+Na]+ 364.97765 184.5
[M-H]- 340.98115 179.9
[M+NH4]+ 360.02225 191.1
[M+K]+ 380.95159 176.7
[M+H-H2O]+ 324.98569 170.2
[M+HCOO]- 386.98663 181.2
[M+CH3COO]- 401.00228 204.2
[M+Na-2H]- 362.96310 169.4
[M]+ 341.98788 179.7
[M]- 341.98898 179.7
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.