CID 5941992

618081-43-9

Structural Information

Molecular Formula
C21H23BrN2O3S2
SMILES
CCCCCN1C2=C(C=C(C=C2)Br)/C(=C/3\C(=O)N(C(=S)S3)CC4CCCO4)/C1=O
InChI
InChI=1S/C21H23BrN2O3S2/c1-2-3-4-9-23-16-8-7-13(22)11-15(16)17(19(23)25)18-20(26)24(21(28)29-18)12-14-6-5-10-27-14/h7-8,11,14H,2-6,9-10,12H2,1H3/b18-17-
InChIKey
BKHNPDFWAWVSDE-ZCXUNETKSA-N
Compound name
(5Z)-5-(5-bromo-2-oxo-1-pentylindol-3-ylidene)-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

494.03336 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.04064 200.1
[M+Na]+ 517.02258 200.1
[M+NH4]+ 512.06718 203.2
[M+K]+ 532.99652 201.0
[M-H]- 493.02608 202.2
[M+Na-2H]- 515.00803 197.4
[M]+ 494.03281 200.1
[M]- 494.03391 200.1
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.