CID 216419

94386-44-4

Structural Information

Molecular Formula
C18H15ClN2OS3
SMILES
CN1C2=CC=CC=C2SC1=CC=C(C=C3C(=O)N(C(=S)S3)CC=C)Cl
InChI
InChI=1S/C18H15ClN2OS3/c1-3-10-21-17(22)15(25-18(21)23)11-12(19)8-9-16-20(2)13-6-4-5-7-14(13)24-16/h3-9,11H,1,10H2,2H3
InChIKey
GGZCNFWOKAWLEU-UHFFFAOYSA-N
Compound name
5-[2-chloro-4-(3-methyl-1,3-benzothiazol-2-ylidene)but-2-enylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

406.0035 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.01078 196.1
[M+Na]+ 428.99272 206.7
[M-H]- 404.99622 200.7
[M+NH4]+ 424.03732 211.5
[M+K]+ 444.96666 196.4
[M+H-H2O]+ 389.00076 192.7
[M+HCOO]- 451.00170 194.0
[M+CH3COO]- 465.01735 204.5
[M+Na-2H]- 426.97817 187.6
[M]+ 406.00295 197.9
[M]- 406.00405 197.9
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.