CID 5823134

618081-52-0

Structural Information

Molecular Formula
C20H23BrN2O3S2
SMILES
CCCCCN1C2=C(C=C(C=C2)Br)/C(=C/3\C(=O)N(C(=S)S3)CCCOC)/C1=O
InChI
InChI=1S/C20H23BrN2O3S2/c1-3-4-5-9-22-15-8-7-13(21)12-14(15)16(18(22)24)17-19(25)23(20(27)28-17)10-6-11-26-2/h7-8,12H,3-6,9-11H2,1-2H3/b17-16-
InChIKey
LHYJKBVHTNFAMN-MSUUIHNZSA-N
Compound name
(5Z)-5-(5-bromo-2-oxo-1-pentylindol-3-ylidene)-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

482.03336 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.04064 192.7
[M+Na]+ 505.02258 205.9
[M-H]- 481.02608 200.6
[M+NH4]+ 500.06718 208.8
[M+K]+ 520.99652 191.4
[M+H-H2O]+ 465.03062 194.2
[M+HCOO]- 527.03156 199.9
[M+CH3COO]- 541.04721 228.9
[M+Na-2H]- 503.00803 187.9
[M]+ 482.03281 217.2
[M]- 482.03391 217.2
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.