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]+ 395.08824 194.7
[M+Na]+ 417.07018 205.5
[M-H]- 393.07368 203.4
[M+NH4]+ 412.11478 209.7
[M+K]+ 433.04412 197.3
[M+H-H2O]+ 377.07822 188.8
[M+HCOO]- 439.07916 204.2
[M+CH3COO]- 453.09481 204.7
[M+Na-2H]- 415.05563 188.1
[M]+ 394.08041 197.6
[M]- 394.08151 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.