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]+ 352.10021 183.4
[M+Na]+ 374.08215 190.0
[M-H]- 350.08565 193.4
[M+NH4]+ 369.12675 198.2
[M+K]+ 390.05609 184.4
[M+H-H2O]+ 334.09019 175.9
[M+HCOO]- 396.09113 200.4
[M+CH3COO]- 410.10678 213.2
[M+Na-2H]- 372.06760 179.5
[M]+ 351.09238 183.5
[M]- 351.09348 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.