CID 6912336

147366-58-3

Structural Information

Molecular Formula
C25H24N3OS2
SMILES
CCN1/C(=C/C2=[N+](C3=CC=CC=C3C=C2)CC)/S/C(=C/4\N(C5=CC=CC=C5S4)C)/C1=O
InChI
InChI=1S/C25H24N3OS2/c1-4-27-18(15-14-17-10-6-7-11-19(17)27)16-22-28(5-2)24(29)23(31-22)25-26(3)20-12-8-9-13-21(20)30-25/h6-16H,4-5H2,1-3H3/q+1/b25-23+
InChIKey
JMRHJPSIOUWLEG-WJTDDFOZSA-N
Compound name
(2Z,5E)-3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

446.13608 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.14336 209.9
[M+Na]+ 469.12530 223.2
[M-H]- 445.12880 219.4
[M+NH4]+ 464.16990 222.5
[M+K]+ 485.09924 208.0
[M+H-H2O]+ 429.13334 205.2
[M+HCOO]- 491.13428 219.9
[M+CH3COO]- 505.14993 219.4
[M+Na-2H]- 467.11075 208.0
[M]+ 446.13553 215.1
[M]- 446.13663 215.1
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.