CID 5910824

(3z)-3-[3-(2-ethylhexyl)-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene]-1-(4-methylbenzyl)-1,3-dihydro-2h-indol-2-one

Structural Information

Molecular Formula
C27H30N2O2S2
SMILES
CCCCC(CC)CN1C(=O)/C(=C/2\C3=CC=CC=C3N(C2=O)CC4=CC=C(C=C4)C)/SC1=S
InChI
InChI=1S/C27H30N2O2S2/c1-4-6-9-19(5-2)16-29-26(31)24(33-27(29)32)23-21-10-7-8-11-22(21)28(25(23)30)17-20-14-12-18(3)13-15-20/h7-8,10-15,19H,4-6,9,16-17H2,1-3H3/b24-23-
InChIKey
SCGUKRQILUUHTL-VHXPQNKSSA-N
Compound name
(5Z)-3-(2-ethylhexyl)-5-[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

478.17487 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.18215 218.3
[M+Na]+ 501.16409 226.4
[M-H]- 477.16759 226.1
[M+NH4]+ 496.20869 229.8
[M+K]+ 517.13803 217.7
[M+H-H2O]+ 461.17213 211.8
[M+HCOO]- 523.17307 224.6
[M+CH3COO]- 537.18872 236.8
[M+Na-2H]- 499.14954 207.9
[M]+ 478.17432 222.8
[M]- 478.17542 222.8
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.