CID 454546

1-butoxymethyl-6-(phenylthio)thymine

Structural Information

Molecular Formula
C16H20N2O3S
SMILES
CCCCOCN1C(=C(C(=O)NC1=O)C)SC2=CC=CC=C2
InChI
InChI=1S/C16H20N2O3S/c1-3-4-10-21-11-18-15(12(2)14(19)17-16(18)20)22-13-8-6-5-7-9-13/h5-9H,3-4,10-11H2,1-2H3,(H,17,19,20)
InChIKey
ZTTFXJJRPYVIDP-UHFFFAOYSA-N
Compound name
1-(butoxymethyl)-5-methyl-6-phenylsulfanylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

320.11948 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.12676 172.6
[M+Na]+ 343.10870 182.0
[M-H]- 319.11220 175.8
[M+NH4]+ 338.15330 184.6
[M+K]+ 359.08264 175.7
[M+H-H2O]+ 303.11674 163.9
[M+HCOO]- 365.11768 188.0
[M+CH3COO]- 379.13333 203.9
[M+Na-2H]- 341.09415 173.4
[M]+ 320.11893 178.0
[M]- 320.12003 178.0
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.