CID 3725339

5-({4-[2-(4-cyclohexylphenoxy)ethoxy]phenyl}methylidene)-1,3-dimethyl-1,3-diazinane-2,4,6-trione

Structural Information

Molecular Formula
C27H30N2O5
SMILES
CN1C(=O)C(=CC2=CC=C(C=C2)OCCOC3=CC=C(C=C3)C4CCCCC4)C(=O)N(C1=O)C
InChI
InChI=1S/C27H30N2O5/c1-28-25(30)24(26(31)29(2)27(28)32)18-19-8-12-22(13-9-19)33-16-17-34-23-14-10-21(11-15-23)20-6-4-3-5-7-20/h8-15,18,20H,3-7,16-17H2,1-2H3
InChIKey
KMZJFKFVGARRPU-UHFFFAOYSA-N
Compound name
5-[[4-[2-(4-cyclohexylphenoxy)ethoxy]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

462.21548 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.22276 215.2
[M+Na]+ 485.20470 219.0
[M-H]- 461.20820 223.5
[M+NH4]+ 480.24930 219.6
[M+K]+ 501.17864 213.1
[M+H-H2O]+ 445.21274 201.8
[M+HCOO]- 507.21368 227.5
[M+CH3COO]- 521.22933 235.9
[M+Na-2H]- 483.19015 210.3
[M]+ 462.21493 212.3
[M]- 462.21603 212.3
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.