CID 6448522

Brn 5367613

Structural Information

Molecular Formula
C29H23N3O4S2
SMILES
CC1=CC=CC=C1N2C(=O)/C(=C\C3=CC(=C(C=C3)OC)OC)/C(=O)N(C2=S)C4=NC(=CS4)C5=CC=CC=C5
InChI
InChI=1S/C29H23N3O4S2/c1-18-9-7-8-12-23(18)31-26(33)21(15-19-13-14-24(35-2)25(16-19)36-3)27(34)32(29(31)37)28-30-22(17-38-28)20-10-5-4-6-11-20/h4-17H,1-3H3/b21-15+
InChIKey
SMFSVPBGMBVNAP-RCCKNPSSSA-N
Compound name
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-1-(2-methylphenyl)-3-(4-phenyl-1,3-thiazol-2-yl)-2-sulfanylidene-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

541.113 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 542.12028 227.9
[M+Na]+ 564.10222 244.1
[M+NH4]+ 559.14682 233.6
[M+K]+ 580.07616 233.2
[M-H]- 540.10572 235.9
[M+Na-2H]- 562.08767 236.7
[M]+ 541.11245 233.5
[M]- 541.11355 233.5
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.