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 231.0
[M+Na]+ 564.10222 240.3
[M-H]- 540.10572 242.9
[M+NH4]+ 559.14682 234.5
[M+K]+ 580.07616 230.7
[M+H-H2O]+ 524.11026 220.3
[M+HCOO]- 586.11120 238.4
[M+CH3COO]- 600.12685 237.6
[M+Na-2H]- 562.08767 223.6
[M]+ 541.11245 234.6
[M]- 541.11355 234.6
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.