CID 23771499

331852-12-1

Structural Information

Molecular Formula
C21H18N2O2S2
SMILES
CCCN1C2=CC=CC=C2/C(=C\3/C(=O)N(C(=S)S3)CC4=CC=CC=C4)/C1=O
InChI
InChI=1S/C21H18N2O2S2/c1-2-12-22-16-11-7-6-10-15(16)17(19(22)24)18-20(25)23(21(26)27-18)13-14-8-4-3-5-9-14/h3-11H,2,12-13H2,1H3/b18-17+
InChIKey
LSPWWMCSLIMHMK-ISLYRVAYSA-N
Compound name
(5E)-3-benzyl-5-(2-oxo-1-propylindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

394.08096 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.088236 194.7
[M+Na]+ 417.070178 205.5
[M-H]- 393.073684 203.4
[M+NH4]+ 412.114783 209.7
[M+K]+ 433.044118 197.3
[M+H-H2O]+ 377.078220 188.8
[M+HCOO]- 439.079161 204.2
[M+CH3COO]- 453.094811 204.7
[M+Na-2H]- 415.055626 188.1
[M]+ 394.08041142 197.6
[M]- 394.08150858 197.6
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.