CID 6533397

5-(2h-chromen-3-ylmethylene)-3-isobutyl-2-thioxo-1,3-thiazolidin-4-one

Structural Information

Molecular Formula
C17H17NO2S2
SMILES
CC(C)CN1C(=O)/C(=C/C2=CC3=CC=CC=C3OC2)/SC1=S
InChI
InChI=1S/C17H17NO2S2/c1-11(2)9-18-16(19)15(22-17(18)21)8-12-7-13-5-3-4-6-14(13)20-10-12/h3-8,11H,9-10H2,1-2H3/b15-8-
InChIKey
IONMPUVVYKVWBV-NVNXTCNLSA-N
Compound name
(5Z)-5-(2H-chromen-3-ylmethylidene)-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.07007 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.07735 174.6
[M+Na]+ 354.05929 183.2
[M-H]- 330.06279 181.2
[M+NH4]+ 349.10389 190.1
[M+K]+ 370.03323 177.9
[M+H-H2O]+ 314.06733 169.0
[M+HCOO]- 376.06827 182.2
[M+CH3COO]- 390.08392 185.1
[M+Na-2H]- 352.04474 171.6
[M]+ 331.06952 176.6
[M]- 331.07062 176.6
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.