CID 57358990

89695-36-3

Structural Information

Molecular Formula
C22H24N2O3S2
SMILES
CCN1C=CC(=CC=C2C(=O)N(C(=S)S2)CCCCCC(=O)O)C3=CC=CC=C31
InChI
InChI=1S/C22H24N2O3S2/c1-2-23-15-13-16(17-8-5-6-9-18(17)23)11-12-19-21(27)24(22(28)29-19)14-7-3-4-10-20(25)26/h5-6,8-9,11-13,15H,2-4,7,10,14H2,1H3,(H,25,26)
InChIKey
VIDWBZVRYBTTPU-UHFFFAOYSA-N
Compound name
6-[5-[2-(1-ethylquinolin-4-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

428.12283 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.13011 201.1
[M+Na]+ 451.11205 207.5
[M-H]- 427.11555 203.3
[M+NH4]+ 446.15665 211.5
[M+K]+ 467.08599 198.6
[M+H-H2O]+ 411.12009 194.2
[M+HCOO]- 473.12103 205.3
[M+CH3COO]- 487.13668 222.7
[M+Na-2H]- 449.09750 194.7
[M]+ 428.12228 203.1
[M]- 428.12338 203.1
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.