CID 5894725

2-{(3z)-3-[3-(2-ethylhexyl)-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene]-2-oxo-2,3-dihydro-1h-indol-1-yl}-n-(2-methylphenyl)acetamide

Structural Information

Molecular Formula
C28H31N3O3S2
SMILES
CCCCC(CC)CN1C(=O)/C(=C/2\C3=CC=CC=C3N(C2=O)CC(=O)NC4=CC=CC=C4C)/SC1=S
InChI
InChI=1S/C28H31N3O3S2/c1-4-6-12-19(5-2)16-31-27(34)25(36-28(31)35)24-20-13-8-10-15-22(20)30(26(24)33)17-23(32)29-21-14-9-7-11-18(21)3/h7-11,13-15,19H,4-6,12,16-17H2,1-3H3,(H,29,32)/b25-24-
InChIKey
MHJDXJMPHPLCAO-IZHYLOQSSA-N
Compound name
2-[(3Z)-3-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-(2-methylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

521.18066 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 522.187936 227.8
[M+Na]+ 544.169878 233.7
[M-H]- 520.173384 235.2
[M+NH4]+ 539.214483 236.8
[M+K]+ 560.143818 225.5
[M+H-H2O]+ 504.177920 221.1
[M+HCOO]- 566.178861 233.8
[M+CH3COO]- 580.194511 246.3
[M+Na-2H]- 542.155326 218.0
[M]+ 521.18011142 232.0
[M]- 521.18120858 232.0
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.