CID 172189

68516-66-5

Structural Information

Molecular Formula
C21H25N2O2S2
SMILES
CCN1C(=CC=C2C(=O)[N+](C(=S)S2)(C)CC)C=CC3=C1C=CC(=C3)OCC
InChI
InChI=1S/C21H25N2O2S2/c1-5-22-16(9-8-15-14-17(25-7-3)11-12-18(15)22)10-13-19-20(24)23(4,6-2)21(26)27-19/h8-14H,5-7H2,1-4H3/q+1
InChIKey
LYVBHXVSFJCYGH-UHFFFAOYSA-N
Compound name
5-[2-(6-ethoxy-1-ethylquinolin-2-ylidene)ethylidene]-3-ethyl-3-methyl-2-sulfanylidene-1,3-thiazolidin-3-ium-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

401.13574 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.14302 189.1
[M+Na]+ 424.12496 197.9
[M-H]- 400.12846 193.5
[M+NH4]+ 419.16956 203.7
[M+K]+ 440.09890 184.3
[M+H-H2O]+ 384.13300 185.2
[M+HCOO]- 446.13394 195.2
[M+CH3COO]- 460.14959 213.4
[M+Na-2H]- 422.11041 187.7
[M]+ 401.13519 190.9
[M]- 401.13629 190.9
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.