CID 135490491

147366-52-7

Structural Information

Molecular Formula
C23H22N3OS3
SMILES
CCN1/C(=C/C2=[N+](C3=CC=CC=C3S2)CC)/S/C(=C/4\N(C5=CC=CC=C5S4)C)/C1=O
InChI
InChI=1S/C23H22N3OS3/c1-4-25-16-11-7-9-13-18(16)28-19(25)14-20-26(5-2)22(27)21(30-20)23-24(3)15-10-6-8-12-17(15)29-23/h6-14H,4-5H2,1-3H3/q+1/b23-21+
InChIKey
HHIRYEIKKNIWNK-XTQSDGFTSA-N
Compound name
(2Z,5E)-3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-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

2
References

0
Patents

452.0925 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.09978 197.6
[M+Na]+ 475.08172 213.7
[M+NH4]+ 470.12632 207.2
[M+K]+ 491.05566 204.8
[M-H]- 451.08522 204.5
[M+Na-2H]- 473.06717 203.2
[M]+ 452.09195 203.7
[M]- 452.09305 203.7
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.