CID 5894422

617698-11-0

Structural Information

Molecular Formula
C21H25BrN2O2S2
SMILES
CCCCCCCN1C(=O)/C(=C/2\C3=C(C=CC(=C3)Br)N(C2=O)CCC)/SC1=S
InChI
InChI=1S/C21H25BrN2O2S2/c1-3-5-6-7-8-12-24-20(26)18(28-21(24)27)17-15-13-14(22)9-10-16(15)23(11-4-2)19(17)25/h9-10,13H,3-8,11-12H2,1-2H3/b18-17-
InChIKey
PYXODQPLGICRKM-ZCXUNETKSA-N
Compound name
(5Z)-5-(5-bromo-2-oxo-1-propylindol-3-ylidene)-3-heptyl-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

480.05408 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.06136 196.1
[M+Na]+ 503.04330 196.7
[M+NH4]+ 498.08790 199.1
[M+K]+ 519.01724 195.1
[M-H]- 479.04680 196.1
[M+Na-2H]- 501.02875 193.7
[M]+ 480.05353 195.6
[M]- 480.05463 195.6
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.