CID 5922231

617696-86-3

Structural Information

Molecular Formula
C21H16BrClN2O2S2
SMILES
CCCN1C2=C(C=C(C=C2)Br)/C(=C/3\C(=O)N(C(=S)S3)CC4=CC=CC=C4Cl)/C1=O
InChI
InChI=1S/C21H16BrClN2O2S2/c1-2-9-24-16-8-7-13(22)10-14(16)17(19(24)26)18-20(27)25(21(28)29-18)11-12-5-3-4-6-15(12)23/h3-8,10H,2,9,11H2,1H3/b18-17-
InChIKey
REIUMGPXLJQGJU-ZCXUNETKSA-N
Compound name
(5Z)-5-(5-bromo-2-oxo-1-propylindol-3-ylidene)-3-[(2-chlorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

505.9525 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 506.95978 195.4
[M+Na]+ 528.94172 199.7
[M+NH4]+ 523.98632 199.7
[M+K]+ 544.91566 197.1
[M-H]- 504.94522 198.0
[M+Na-2H]- 526.92717 196.5
[M]+ 505.95195 196.6
[M]- 505.95305 196.6
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.