CID 5898483

618073-44-2

Structural Information

Molecular Formula
C21H25BrN2O3S2
SMILES
CCCCCN1C2=C(C=C(C=C2)Br)/C(=C/3\C(=O)N(C(=S)S3)CCCOCC)/C1=O
InChI
InChI=1S/C21H25BrN2O3S2/c1-3-5-6-10-23-16-9-8-14(22)13-15(16)17(19(23)25)18-20(26)24(21(28)29-18)11-7-12-27-4-2/h8-9,13H,3-7,10-12H2,1-2H3/b18-17-
InChIKey
YPJHRHNULXVJSJ-ZCXUNETKSA-N
Compound name
(5Z)-5-(5-bromo-2-oxo-1-pentylindol-3-ylidene)-3-(3-ethoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

496.049 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.05628 199.5
[M+Na]+ 519.03822 199.7
[M+NH4]+ 514.08282 202.0
[M+K]+ 535.01216 198.5
[M-H]- 495.04172 199.1
[M+Na-2H]- 517.02367 196.7
[M]+ 496.04845 198.8
[M]- 496.04955 198.8
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.