CID 452928

1-ethoxymethyl-6-(phenylthio)thymine

Structural Information

Molecular Formula
C14H16N2O3S
SMILES
CCOCN1C(=C(C(=O)NC1=O)C)SC2=CC=CC=C2
InChI
InChI=1S/C14H16N2O3S/c1-3-19-9-16-13(10(2)12(17)15-14(16)18)20-11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3,(H,15,17,18)
InChIKey
KXTOSKMEVPRHSY-UHFFFAOYSA-N
Compound name
1-(ethoxymethyl)-5-methyl-6-phenylsulfanylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

3
Patents

292.08817 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.09545 164.0
[M+Na]+ 315.07739 174.3
[M-H]- 291.08089 167.6
[M+NH4]+ 310.12199 177.2
[M+K]+ 331.05133 168.4
[M+H-H2O]+ 275.08543 155.7
[M+HCOO]- 337.08637 180.1
[M+CH3COO]- 351.10202 197.9
[M+Na-2H]- 313.06284 165.8
[M]+ 292.08762 168.7
[M]- 292.08872 168.7
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