CID 9575455

(2z,5z)-3-allyl-2-(1,3-benzothiazol-2-ylimino)-5-[(3-nitrophenyl)methylene]thiazolidin-4-one

Structural Information

Molecular Formula
C20H14N4O3S2
SMILES
C=CCN\1C(=O)/C(=C/C2=CC(=CC=C2)[N+](=O)[O-])/S/C1=N\C3=NC4=CC=CC=C4S3
InChI
InChI=1S/C20H14N4O3S2/c1-2-10-23-18(25)17(12-13-6-5-7-14(11-13)24(26)27)29-20(23)22-19-21-15-8-3-4-9-16(15)28-19/h2-9,11-12H,1,10H2/b17-12-,22-20-
InChIKey
XZWMREQPYQYLHG-RDTAYAABSA-N
Compound name
(2Z,5Z)-2-(1,3-benzothiazol-2-ylimino)-5-[(3-nitrophenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

422.05072 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.05800 200.2
[M+Na]+ 445.03994 208.7
[M-H]- 421.04344 210.3
[M+NH4]+ 440.08454 212.4
[M+K]+ 461.01388 196.7
[M+H-H2O]+ 405.04798 196.7
[M+HCOO]- 467.04892 215.1
[M+CH3COO]- 481.06457 218.7
[M+Na-2H]- 443.02539 200.6
[M]+ 422.05017 201.4
[M]- 422.05127 201.4
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.