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

literature stripe

Patent stripe

patents stripe