CID 13158552

Brn 4601005

Structural Information

Molecular Formula
C28H26N2O4S
SMILES
CC1=CC(=C(C=C1)CN2C(=O)/C(=C\C3=CC(=C(C=C3)OC)OC)/C(=O)N(C2=S)C4=CC=CC=C4)C
InChI
InChI=1S/C28H26N2O4S/c1-18-10-12-21(19(2)14-18)17-29-26(31)23(15-20-11-13-24(33-3)25(16-20)34-4)27(32)30(28(29)35)22-8-6-5-7-9-22/h5-16H,17H2,1-4H3/b23-15+
InChIKey
DKMZWCRQWDCVQP-HZHRSRAPSA-N
Compound name
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-1-[(2,4-dimethylphenyl)methyl]-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

486.16132 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.16860 220.6
[M+Na]+ 509.15054 237.1
[M+NH4]+ 504.19514 226.2
[M+K]+ 525.12448 225.9
[M-H]- 485.15404 227.4
[M+Na-2H]- 507.13599 228.6
[M]+ 486.16077 225.5
[M]- 486.16187 225.5
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.