CID 5810570

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

Structural Information

Molecular Formula
C31H36ClN3O3S2
SMILES
CCCCCCCCCCCCN1C(=O)/C(=C/2\C3=CC=CC=C3N(C2=O)CC(=O)NC4=CC=CC=C4Cl)/SC1=S
InChI
InChI=1S/C31H36ClN3O3S2/c1-2-3-4-5-6-7-8-9-10-15-20-34-30(38)28(40-31(34)39)27-22-16-11-14-19-25(22)35(29(27)37)21-26(36)33-24-18-13-12-17-23(24)32/h11-14,16-19H,2-10,15,20-21H2,1H3,(H,33,36)/b28-27-
InChIKey
MFRVECOXGQXADK-DQSJHHFOSA-N
Compound name
N-(2-chlorophenyl)-2-[(3Z)-3-(3-dodecyl-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

597.18866 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 598.19594 247.0
[M+Na]+ 620.17788 252.4
[M-H]- 596.18138 253.8
[M+NH4]+ 615.22248 253.9
[M+K]+ 636.15182 242.2
[M+H-H2O]+ 580.18592 240.0
[M+HCOO]- 642.18686 248.7
[M+CH3COO]- 656.20251 256.8
[M+Na-2H]- 618.16333 236.3
[M]+ 597.18811 254.5
[M]- 597.18921 254.5
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.