CID 3058459

75274-25-8

Structural Information

Molecular Formula
C13H17N3O5S
SMILES
CCOC(=O)CCSC1=NC=NC(=C1)NC(=O)C(=O)OCC
InChI
InChI=1S/C13H17N3O5S/c1-3-20-11(17)5-6-22-10-7-9(14-8-15-10)16-12(18)13(19)21-4-2/h7-8H,3-6H2,1-2H3,(H,14,15,16,18)
InChIKey
GTYDIXVGSWIJOW-UHFFFAOYSA-N
Compound name
ethyl 3-[6-[(2-ethoxy-2-oxoacetyl)amino]pyrimidin-4-yl]sulfanylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.0889 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.09618 173.4
[M+Na]+ 350.07812 178.7
[M-H]- 326.08162 173.9
[M+NH4]+ 345.12272 184.6
[M+K]+ 366.05206 176.8
[M+H-H2O]+ 310.08616 164.7
[M+HCOO]- 372.08710 188.4
[M+CH3COO]- 386.10275 206.2
[M+Na-2H]- 348.06357 173.5
[M]+ 327.08835 180.2
[M]- 327.08945 180.2
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