CID 135754333

Brn 1657550

Structural Information

Molecular Formula
C20H17NO3S
SMILES
CN(C)C1=CC=C(C=C1)/C=C\2/C(=O)/C(=C(/C3=CC=CC=C3)\O)/C(=O)S2
InChI
InChI=1S/C20H17NO3S/c1-21(2)15-10-8-13(9-11-15)12-16-19(23)17(20(24)25-16)18(22)14-6-4-3-5-7-14/h3-12,22H,1-2H3/b16-12-,18-17+
InChIKey
IKDKILCZIMUVQX-DAODXUFSSA-N
Compound name
(3E,5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-[hydroxy(phenyl)methylidene]thiolane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

351.09293 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.100206 183.4
[M+Na]+ 374.082148 190.0
[M-H]- 350.085654 193.4
[M+NH4]+ 369.126753 198.2
[M+K]+ 390.056088 184.4
[M+H-H2O]+ 334.090190 175.9
[M+HCOO]- 396.091131 200.4
[M+CH3COO]- 410.106781 213.2
[M+Na-2H]- 372.067596 179.5
[M]+ 351.09238142 183.5
[M]- 351.09347858 183.5
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.