CID 135570606

Brn 1250712

Structural Information

Molecular Formula
C13H9ClO3S
SMILES
CC(=O)C1=C(/C(=C/C2=CC=CC=C2Cl)/SC1=O)O
InChI
InChI=1S/C13H9ClO3S/c1-7(15)11-12(16)10(18-13(11)17)6-8-4-2-3-5-9(8)14/h2-6,16H,1H3/b10-6-
InChIKey
MUBSFBCQAOKODK-POHAHGRESA-N
Compound name
(5Z)-3-acetyl-5-[(2-chlorophenyl)methylidene]-4-hydroxythiophen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

279.9961 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.00338 159.4
[M+Na]+ 302.98532 170.0
[M-H]- 278.98882 166.1
[M+NH4]+ 298.02992 178.5
[M+K]+ 318.95926 163.7
[M+H-H2O]+ 262.99336 155.2
[M+HCOO]- 324.99430 172.5
[M+CH3COO]- 339.00995 192.7
[M+Na-2H]- 300.97077 157.1
[M]+ 279.99555 163.3
[M]- 279.99665 163.3
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.