CID 5900690

618081-46-2

Structural Information

Molecular Formula
C22H27BrN2O2S2
SMILES
CCCCCCN1C(=O)/C(=C/2\C3=C(C=CC(=C3)Br)N(C2=O)CCCCC)/SC1=S
InChI
InChI=1S/C22H27BrN2O2S2/c1-3-5-7-9-13-25-21(27)19(29-22(25)28)18-16-14-15(23)10-11-17(16)24(20(18)26)12-8-6-4-2/h10-11,14H,3-9,12-13H2,1-2H3/b19-18-
InChIKey
QKQUDZCSPUMAMO-HNENSFHCSA-N
Compound name
(5Z)-5-(5-bromo-2-oxo-1-pentylindol-3-ylidene)-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

494.06973 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.07701 200.1
[M+Na]+ 517.05895 200.6
[M+NH4]+ 512.10355 203.0
[M+K]+ 533.03289 198.7
[M-H]- 493.06245 200.1
[M+Na-2H]- 515.04440 197.5
[M]+ 494.06918 199.6
[M]- 494.07028 199.6
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.