CID 3002111

5-ethyl-1-(2-phenoxyethoxymethyl)-6-phenylsulfanyl-2-thioxo-pyrimidin-4-one

Structural Information

Molecular Formula
C21H22N2O3S2
SMILES
CCC1=C(N(C(=S)NC1=O)COCCOC2=CC=CC=C2)SC3=CC=CC=C3
InChI
InChI=1S/C21H22N2O3S2/c1-2-18-19(24)22-21(27)23(20(18)28-17-11-7-4-8-12-17)15-25-13-14-26-16-9-5-3-6-10-16/h3-12H,2,13-15H2,1H3,(H,22,24,27)
InChIKey
AIWJBXBFKDTBAP-UHFFFAOYSA-N
Compound name
5-ethyl-1-(2-phenoxyethoxymethyl)-6-phenylsulfanyl-2-sulfanylidenepyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.10718 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.11446 193.4
[M+Na]+ 437.09640 201.9
[M-H]- 413.09990 198.7
[M+NH4]+ 432.14100 201.2
[M+K]+ 453.07034 192.5
[M+H-H2O]+ 397.10444 183.7
[M+HCOO]- 459.10538 203.3
[M+CH3COO]- 473.12103 201.7
[M+Na-2H]- 435.08185 193.1
[M]+ 414.10663 198.3
[M]- 414.10773 198.3
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.