CID 6248939

N-(2-chlorophenyl)-2-[(3z)-3-(3-octyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)-2-oxo-2,3-dihydro-1h-indol-1-yl]acetamide

Structural Information

Molecular Formula
C27H28ClN3O3S2
SMILES
CCCCCCCCN1C(=O)/C(=C/2\C3=CC=CC=C3N(C2=O)CC(=O)NC4=CC=CC=C4Cl)/SC1=S
InChI
InChI=1S/C27H28ClN3O3S2/c1-2-3-4-5-6-11-16-30-26(34)24(36-27(30)35)23-18-12-7-10-15-21(18)31(25(23)33)17-22(32)29-20-14-9-8-13-19(20)28/h7-10,12-15H,2-6,11,16-17H2,1H3,(H,29,32)/b24-23-
InChIKey
GREWWCFAEPLYCW-VHXPQNKSSA-N
Compound name
N-(2-chlorophenyl)-2-[(3Z)-3-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

541.12604 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 542.13332 232.0
[M+Na]+ 564.11526 239.3
[M-H]- 540.11876 239.6
[M+NH4]+ 559.15986 241.2
[M+K]+ 580.08920 229.7
[M+H-H2O]+ 524.12330 225.7
[M+HCOO]- 586.12424 235.0
[M+CH3COO]- 600.13989 245.8
[M+Na-2H]- 562.10071 222.8
[M]+ 541.12549 238.4
[M]- 541.12659 238.4
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.