CID 15957736

Schembl6088018

Structural Information

Molecular Formula
C23H26N2O4S
SMILES
CCC1=C(N(C(=O)NC1=O)CC2=CC(=CC(=C2)OC)OC)SC3=CC(=CC(=C3)C)C
InChI
InChI=1S/C23H26N2O4S/c1-6-20-21(26)24-23(27)25(13-16-10-17(28-4)12-18(11-16)29-5)22(20)30-19-8-14(2)7-15(3)9-19/h7-12H,6,13H2,1-5H3,(H,24,26,27)
InChIKey
POGIOXUQLBKYFE-UHFFFAOYSA-N
Compound name
1-[(3,5-dimethoxyphenyl)methyl]-6-(3,5-dimethylphenyl)sulfanyl-5-ethylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

426.16132 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.16860 202.5
[M+Na]+ 449.15054 212.9
[M-H]- 425.15404 209.4
[M+NH4]+ 444.19514 210.3
[M+K]+ 465.12448 205.7
[M+H-H2O]+ 409.15858 192.1
[M+HCOO]- 471.15952 216.8
[M+CH3COO]- 485.17517 227.9
[M+Na-2H]- 447.13599 199.7
[M]+ 426.16077 210.5
[M]- 426.16187 210.5
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

patents stripe