CID 16429304

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

Structural Information

Molecular Formula
C21H25NO2S2
SMILES
CCCCCCCCN1C(=O)/C(=C/C2=CC3=CC=CC=C3OC2)/SC1=S
InChI
InChI=1S/C21H25NO2S2/c1-2-3-4-5-6-9-12-22-20(23)19(26-21(22)25)14-16-13-17-10-7-8-11-18(17)24-15-16/h7-8,10-11,13-14H,2-6,9,12,15H2,1H3/b19-14-
InChIKey
KVFQWGGYGUJFOC-RGEXLXHISA-N
Compound name
(5Z)-5-(2H-chromen-3-ylmethylidene)-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

387.13266 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.13994 191.1
[M+Na]+ 410.12188 198.3
[M-H]- 386.12538 196.8
[M+NH4]+ 405.16648 204.3
[M+K]+ 426.09582 191.5
[M+H-H2O]+ 370.12992 184.5
[M+HCOO]- 432.13086 198.5
[M+CH3COO]- 446.14651 217.5
[M+Na-2H]- 408.10733 187.2
[M]+ 387.13211 194.8
[M]- 387.13321 194.8
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.