CID 135754334

Brn 1656405

Structural Information

Molecular Formula
C19H14O4S
SMILES
COC1=CC=C(C=C1)/C=C\2/C(=O)/C(=C(/C3=CC=CC=C3)\O)/C(=O)S2
InChI
InChI=1S/C19H14O4S/c1-23-14-9-7-12(8-10-14)11-15-18(21)16(19(22)24-15)17(20)13-5-3-2-4-6-13/h2-11,20H,1H3/b15-11-,17-16+
InChIKey
TXLNEIFWJVPCSD-DBRFYRBNSA-N
Compound name
(3E,5Z)-3-[hydroxy(phenyl)methylidene]-5-[(4-methoxyphenyl)methylidene]thiolane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

338.06128 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.06856 178.6
[M+Na]+ 361.05050 186.3
[M-H]- 337.05400 187.6
[M+NH4]+ 356.09510 193.7
[M+K]+ 377.02444 180.3
[M+H-H2O]+ 321.05854 171.7
[M+HCOO]- 383.05948 194.8
[M+CH3COO]- 397.07513 204.1
[M+Na-2H]- 359.03595 175.3
[M]+ 338.06073 179.2
[M]- 338.06183 179.2
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.