CID 5908847

618081-28-0

Structural Information

Molecular Formula
C25H25BrN2O4S2
SMILES
CCCCN1C2=C(C=C(C=C2)Br)/C(=C/3\C(=O)N(C(=S)S3)CCC4=CC(=C(C=C4)OC)OC)/C1=O
InChI
InChI=1S/C25H25BrN2O4S2/c1-4-5-11-27-18-8-7-16(26)14-17(18)21(23(27)29)22-24(30)28(25(33)34-22)12-10-15-6-9-19(31-2)20(13-15)32-3/h6-9,13-14H,4-5,10-12H2,1-3H3/b22-21-
InChIKey
KQSPMLGJAZIMPI-DQRAZIAOSA-N
Compound name
(5Z)-5-(5-bromo-1-butyl-2-oxoindol-3-ylidene)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

560.0439 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.05118 212.5
[M+Na]+ 583.03312 214.6
[M+NH4]+ 578.07772 214.9
[M+K]+ 599.00706 213.1
[M-H]- 559.03662 214.1
[M+Na-2H]- 581.01857 211.8
[M]+ 560.04335 212.8
[M]- 560.04445 212.8
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.