CID 5906151

Nsc660011

Structural Information

Molecular Formula
C26H18N2O4S2
SMILES
COC1=C(C=C(C=C1)/C=C\2/C(=O)N(C(=S)S2)/C=C(\C#N)/C(=O)C3=CC4=CC=CC=C4C=C3)OC
InChI
InChI=1S/C26H18N2O4S2/c1-31-21-10-7-16(11-22(21)32-2)12-23-25(30)28(26(33)34-23)15-20(14-27)24(29)19-9-8-17-5-3-4-6-18(17)13-19/h3-13,15H,1-2H3/b20-15+,23-12-
InChIKey
DIJOXUCFKHURBM-MUAXHQNSSA-N
Compound name
(E)-3-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-(naphthalene-2-carbonyl)prop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

486.0708 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.07808 229.2
[M+Na]+ 509.06002 239.6
[M-H]- 485.06352 236.4
[M+NH4]+ 504.10462 237.6
[M+K]+ 525.03396 229.7
[M+H-H2O]+ 469.06806 215.3
[M+HCOO]- 531.06900 233.9
[M+CH3COO]- 545.08465 241.4
[M+Na-2H]- 507.04547 222.8
[M]+ 486.07025 228.0
[M]- 486.07135 228.0
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.