CID 453725

5-cooch3hept

Structural Information

Molecular Formula
C15H16N2O6S
SMILES
COC(=O)C1=C(N(C(=O)NC1=O)COCCO)SC2=CC=CC=C2
InChI
InChI=1S/C15H16N2O6S/c1-22-14(20)11-12(19)16-15(21)17(9-23-8-7-18)13(11)24-10-5-3-2-4-6-10/h2-6,18H,7-9H2,1H3,(H,16,19,21)
InChIKey
FBPAOTJTYZYAEK-UHFFFAOYSA-N
Compound name
methyl 1-(2-hydroxyethoxymethyl)-2,4-dioxo-6-phenylsulfanylpyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

352.0729 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.08018 176.4
[M+Na]+ 375.06212 184.8
[M-H]- 351.06562 178.4
[M+NH4]+ 370.10672 185.8
[M+K]+ 391.03606 179.9
[M+H-H2O]+ 335.07016 167.7
[M+HCOO]- 397.07110 190.3
[M+CH3COO]- 411.08675 204.7
[M+Na-2H]- 373.04757 176.9
[M]+ 352.07235 182.4
[M]- 352.07345 182.4
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

No patent data available for this compound.