CID 135467662

Nsc652033

Structural Information

Molecular Formula
C20H16N4O2S3
SMILES
CC1=CC=C(C=C1)N2C(=O)/C(=C\3/N(C(=N)/C(=C(/N)\O)/S3)C4=CC=CC=C4)/SC2=S
InChI
InChI=1S/C20H16N4O2S3/c1-11-7-9-13(10-8-11)24-18(26)15(29-20(24)27)19-23(12-5-3-2-4-6-12)16(21)14(28-19)17(22)25/h2-10,21,25H,22H2,1H3/b17-14+,19-15+,21-16?
InChIKey
GSJLJGXKURXMFY-HFHVWWTISA-N
Compound name
(5E)-5-[(5E)-5-[amino(hydroxy)methylidene]-4-imino-3-phenyl-1,3-thiazolidin-2-ylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

440.04355 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.05083 201.5
[M+Na]+ 463.03277 211.9
[M-H]- 439.03627 210.2
[M+NH4]+ 458.07737 211.8
[M+K]+ 479.00671 200.5
[M+H-H2O]+ 423.04081 196.1
[M+HCOO]- 485.04175 207.3
[M+CH3COO]- 499.05740 209.5
[M+Na-2H]- 461.01822 195.6
[M]+ 440.04300 199.0
[M]- 440.04410 199.0
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.