CID 6477421

Nsc659623

Structural Information

Molecular Formula
C23H19N3O4S2
SMILES
CC\1=NN(C(=O)/C1=C\N2C(=O)/C(=C/C3=CC(=C(C=C3)OC)OC)/SC2=S)C4=CC=CC=C4
InChI
InChI=1S/C23H19N3O4S2/c1-14-17(21(27)26(24-14)16-7-5-4-6-8-16)13-25-22(28)20(32-23(25)31)12-15-9-10-18(29-2)19(11-15)30-3/h4-13H,1-3H3/b17-13-,20-12-
InChIKey
IOURKPNVJZEKTF-BZFQGCNISA-N
Compound name
(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

465.0817 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.08898 211.9
[M+Na]+ 488.07092 222.6
[M-H]- 464.07442 222.1
[M+NH4]+ 483.11552 221.4
[M+K]+ 504.04486 214.5
[M+H-H2O]+ 448.07896 204.6
[M+HCOO]- 510.07990 221.4
[M+CH3COO]- 524.09555 220.7
[M+Na-2H]- 486.05637 202.7
[M]+ 465.08115 216.8
[M]- 465.08225 216.8
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.