CID 5860220

618075-28-8

Structural Information

Molecular Formula
C24H23BrN2O3S2
SMILES
CCCCN1C2=C(C=C(C=C2)Br)/C(=C/3\C(=O)N(C(=S)S3)CCC4=CC=C(C=C4)OC)/C1=O
InChI
InChI=1S/C24H23BrN2O3S2/c1-3-4-12-26-19-10-7-16(25)14-18(19)20(22(26)28)21-23(29)27(24(31)32-21)13-11-15-5-8-17(30-2)9-6-15/h5-10,14H,3-4,11-13H2,1-2H3/b21-20-
InChIKey
SHMPKPNYYAQJNT-MRCUWXFGSA-N
Compound name
(5Z)-5-(5-bromo-1-butyl-2-oxoindol-3-ylidene)-3-[2-(4-methoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

530.0333 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.04058 205.6
[M+Na]+ 553.02252 219.0
[M-H]- 529.02602 216.6
[M+NH4]+ 548.06712 219.7
[M+K]+ 568.99646 204.2
[M+H-H2O]+ 513.03056 206.7
[M+HCOO]- 575.03150 213.1
[M+CH3COO]- 589.04715 216.7
[M+Na-2H]- 551.00797 200.3
[M]+ 530.03275 229.5
[M]- 530.03385 229.5
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.