CID 475334

2-[(5-methyl-2,4-dioxo-6-phenylsulfanyl-pyrimidin-1-yl)methoxy]ethyl pyridine-3-carboxylate

Structural Information

Molecular Formula
C20H19N3O5S
SMILES
CC1=C(N(C(=O)NC1=O)COCCOC(=O)C2=CN=CC=C2)SC3=CC=CC=C3
InChI
InChI=1S/C20H19N3O5S/c1-14-17(24)22-20(26)23(18(14)29-16-7-3-2-4-8-16)13-27-10-11-28-19(25)15-6-5-9-21-12-15/h2-9,12H,10-11,13H2,1H3,(H,22,24,26)
InChIKey
IOMVVORTKAHYGH-UHFFFAOYSA-N
Compound name
2-[(5-methyl-2,4-dioxo-6-phenylsulfanylpyrimidin-1-yl)methoxy]ethyl pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

413.10455 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.11183 195.2
[M+Na]+ 436.09377 203.3
[M-H]- 412.09727 199.9
[M+NH4]+ 431.13837 200.8
[M+K]+ 452.06771 196.8
[M+H-H2O]+ 396.10181 184.1
[M+HCOO]- 458.10275 208.7
[M+CH3COO]- 472.11840 218.5
[M+Na-2H]- 434.07922 196.1
[M]+ 413.10400 200.9
[M]- 413.10510 200.9
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.