CID 466677

Chembl53385

Structural Information

Molecular Formula
C14H17N3O3S
SMILES
CC1=C(N(C(=O)NC1=O)COCCN)SC2=CC=CC=C2
InChI
InChI=1S/C14H17N3O3S/c1-10-12(18)16-14(19)17(9-20-8-7-15)13(10)21-11-5-3-2-4-6-11/h2-6H,7-9,15H2,1H3,(H,16,18,19)
InChIKey
RYTYIVNVJYGQRA-UHFFFAOYSA-N
Compound name
1-(2-aminoethoxymethyl)-5-methyl-6-phenylsulfanylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

307.09906 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.10634 168.4
[M+Na]+ 330.08828 177.7
[M-H]- 306.09178 171.3
[M+NH4]+ 325.13288 180.3
[M+K]+ 346.06222 171.3
[M+H-H2O]+ 290.09632 159.8
[M+HCOO]- 352.09726 184.8
[M+CH3COO]- 366.11291 202.5
[M+Na-2H]- 328.07373 169.9
[M]+ 307.09851 171.4
[M]- 307.09961 171.4
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.