CID 6447661

Brn 4604485

Structural Information

Molecular Formula
C28H26N2O3S
SMILES
CC1=CC(=CC=C1)/C=C/2\C(=O)N(C(=S)N(C2=O)C3=C(C=C(C=C3C)C)C)C4=CC(=CC=C4)OC
InChI
InChI=1S/C28H26N2O3S/c1-17-8-6-9-21(14-17)15-24-26(31)29(22-10-7-11-23(16-22)33-5)28(34)30(27(24)32)25-19(3)12-18(2)13-20(25)4/h6-16H,1-5H3/b24-15+
InChIKey
FEOABNAVFWLBAN-BUVRLJJBSA-N
Compound name
(5E)-1-(3-methoxyphenyl)-5-[(3-methylphenyl)methylidene]-2-sulfanylidene-3-(2,4,6-trimethylphenyl)-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

470.1664 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.17368 217.1
[M+Na]+ 493.15562 226.6
[M-H]- 469.15912 227.6
[M+NH4]+ 488.20022 223.3
[M+K]+ 509.12956 217.8
[M+H-H2O]+ 453.16366 205.3
[M+HCOO]- 515.16460 228.3
[M+CH3COO]- 529.18025 240.3
[M+Na-2H]- 491.14107 210.5
[M]+ 470.16585 219.7
[M]- 470.16695 219.7
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.