CID 5901074

617697-00-4

Structural Information

Molecular Formula
C22H27BrN2O2S2
SMILES
CCCCC(CC)CN1C(=O)/C(=C/2\C3=C(C=CC(=C3)Br)N(C2=O)CCC)/SC1=S
InChI
InChI=1S/C22H27BrN2O2S2/c1-4-7-8-14(6-3)13-25-21(27)19(29-22(25)28)18-16-12-15(23)9-10-17(16)24(11-5-2)20(18)26/h9-10,12,14H,4-8,11,13H2,1-3H3/b19-18-
InChIKey
OKQNQTXSEGHPLJ-HNENSFHCSA-N
Compound name
(5Z)-5-(5-bromo-2-oxo-1-propylindol-3-ylidene)-3-(2-ethylhexyl)-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

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.07701 198.2
[M+Na]+ 517.05895 198.3
[M+NH4]+ 512.10355 201.0
[M+K]+ 533.03289 197.3
[M-H]- 493.06245 198.0
[M+Na-2H]- 515.04440 195.5
[M]+ 494.06918 197.6
[M]- 494.07028 197.6
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.