CID 3058463

Acetic acid, ((6-((2-(2-methoxyethoxy)ethyl)thio)-4-pyrimidinyl)amino)oxo-, ethyl ester

Structural Information

Molecular Formula
C13H19N3O5S
SMILES
CCOC(=O)C(=O)NC1=CC(=NC=N1)SCCOCCOC
InChI
InChI=1S/C13H19N3O5S/c1-3-21-13(18)12(17)16-10-8-11(15-9-14-10)22-7-6-20-5-4-19-2/h8-9H,3-7H2,1-2H3,(H,14,15,16,17)
InChIKey
VUWMNPIYQWFDAA-UHFFFAOYSA-N
Compound name
ethyl 2-[[6-[2-(2-methoxyethoxy)ethylsulfanyl]pyrimidin-4-yl]amino]-2-oxoacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

329.10455 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.11183 173.7
[M+Na]+ 352.09377 178.9
[M-H]- 328.09727 174.1
[M+NH4]+ 347.13837 184.9
[M+K]+ 368.06771 177.0
[M+H-H2O]+ 312.10181 164.7
[M+HCOO]- 374.10275 189.6
[M+CH3COO]- 388.11840 206.7
[M+Na-2H]- 350.07922 174.9
[M]+ 329.10400 181.9
[M]- 329.10510 181.9
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

patents stripe