CID 454545

1-methoxymethyl-6-(phenylthio)thymine

Structural Information

Molecular Formula
C13H14N2O3S
SMILES
CC1=C(N(C(=O)NC1=O)COC)SC2=CC=CC=C2
InChI
InChI=1S/C13H14N2O3S/c1-9-11(16)14-13(17)15(8-18-2)12(9)19-10-6-4-3-5-7-10/h3-7H,8H2,1-2H3,(H,14,16,17)
InChIKey
FQLWRAIVAUAJFY-UHFFFAOYSA-N
Compound name
1-(methoxymethyl)-5-methyl-6-phenylsulfanylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

5
Patents

278.0725 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.07978 159.6
[M+Na]+ 301.06172 170.4
[M-H]- 277.06522 163.4
[M+NH4]+ 296.10632 173.4
[M+K]+ 317.03566 164.8
[M+H-H2O]+ 261.06976 151.6
[M+HCOO]- 323.07070 176.1
[M+CH3COO]- 337.08635 195.0
[M+Na-2H]- 299.04717 161.9
[M]+ 278.07195 164.1
[M]- 278.07305 164.1
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

No patent data available for this compound.