CID 5902027

Nsc659673

Structural Information

Molecular Formula
C27H20N2O5S2
SMILES
COC1=CC(=CC(=C1OC)OC)/C=C\2/C(=O)N(C(=S)S2)/C=C(\C#N)/C(=O)C3=CC4=CC=CC=C4C=C3
InChI
InChI=1S/C27H20N2O5S2/c1-32-21-10-16(11-22(33-2)25(21)34-3)12-23-26(31)29(27(35)36-23)15-20(14-28)24(30)19-9-8-17-6-4-5-7-18(17)13-19/h4-13,15H,1-3H3/b20-15+,23-12-
InChIKey
BEDGHWXGQPIKKZ-MUAXHQNSSA-N
Compound name
(E)-2-(naphthalene-2-carbonyl)-3-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]prop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

516.08136 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.08864 234.7
[M+Na]+ 539.07058 244.7
[M-H]- 515.07408 241.9
[M+NH4]+ 534.11518 242.0
[M+K]+ 555.04452 235.6
[M+H-H2O]+ 499.07862 220.7
[M+HCOO]- 561.07956 239.1
[M+CH3COO]- 575.09521 246.9
[M+Na-2H]- 537.05603 227.9
[M]+ 516.08081 235.3
[M]- 516.08191 235.3
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.