CID 135406625

199916-89-7

Structural Information

Molecular Formula
C20H22N3OS3
SMILES
CCN1/C(=C/C2=[N+](C(=CS2)C)CC)/S/C(=C/3\N(C4=CC=CC=C4S3)C)/C1=O
InChI
InChI=1S/C20H22N3OS3/c1-5-22-13(3)12-25-16(22)11-17-23(6-2)19(24)18(27-17)20-21(4)14-9-7-8-10-15(14)26-20/h7-12H,5-6H2,1-4H3/q+1/b20-18+
InChIKey
NATFSQIDCSKTEV-CZIZESTLSA-N
Compound name
(2Z,5E)-3-ethyl-2-[(3-ethyl-4-methyl-1,3-thiazol-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

1
References

0
Patents

416.0925 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.09978 196.8
[M+Na]+ 439.08172 211.8
[M-H]- 415.08522 206.3
[M+NH4]+ 434.12632 212.4
[M+K]+ 455.05566 198.2
[M+H-H2O]+ 399.08976 195.6
[M+HCOO]- 461.09070 204.7
[M+CH3COO]- 475.10635 214.0
[M+Na-2H]- 437.06717 191.6
[M]+ 416.09195 202.6
[M]- 416.09305 202.6
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.