CID 6912350

199916-91-1

Structural Information

Molecular Formula
C19H22N3OS3
SMILES
CCN1/C(=C/C2=[N+](CCS2)CC)/S/C(=C/3\N(C4=CC=CC=C4S3)C)/C1=O
InChI
InChI=1S/C19H22N3OS3/c1-4-21-10-11-24-15(21)12-16-22(5-2)18(23)17(26-16)19-20(3)13-8-6-7-9-14(13)25-19/h6-9,12H,4-5,10-11H2,1-3H3/q+1/b19-17+
InChIKey
NOKAMFFVFHLHIK-HTXNQAPBSA-N
Compound name
(2Z,5E)-3-ethyl-2-[(3-ethyl-4,5-dihydro-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

404.0925 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.09978 193.4
[M+Na]+ 427.08172 206.3
[M-H]- 403.08522 201.9
[M+NH4]+ 422.12632 209.1
[M+K]+ 443.05566 193.5
[M+H-H2O]+ 387.08976 192.2
[M+HCOO]- 449.09070 199.2
[M+CH3COO]- 463.10635 210.8
[M+Na-2H]- 425.06717 187.8
[M]+ 404.09195 196.1
[M]- 404.09305 196.1
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.