CID 735952

5-carbethoxy-2-thiouracil

Structural Information

Molecular Formula
C7H8N2O3S
SMILES
CCOC(=O)C1=CNC(=S)NC1=O
InChI
InChI=1S/C7H8N2O3S/c1-2-12-6(11)4-3-8-7(13)9-5(4)10/h3H,2H2,1H3,(H2,8,9,10,13)
InChIKey
FQFSHLBWRUOCPX-UHFFFAOYSA-N
Compound name
ethyl 4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

143
Patents

200.02556 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.03284 141.3
[M+Na]+ 223.01478 152.5
[M+NH4]+ 218.05938 147.0
[M+K]+ 238.98872 146.3
[M-H]- 199.01828 139.7
[M+Na-2H]- 221.00023 144.7
[M]+ 200.02501 142.5
[M]- 200.02611 142.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe