CID 454568

1-butyl-6-(phenylthio)thymine

Structural Information

Molecular Formula
C15H18N2O2S
SMILES
CCCCN1C(=C(C(=O)NC1=O)C)SC2=CC=CC=C2
InChI
InChI=1S/C15H18N2O2S/c1-3-4-10-17-14(11(2)13(18)16-15(17)19)20-12-8-6-5-7-9-12/h5-9H,3-4,10H2,1-2H3,(H,16,18,19)
InChIKey
LRAWIWVJQCNVJX-UHFFFAOYSA-N
Compound name
1-butyl-5-methyl-6-phenylsulfanylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

290.1089 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.11618 165.0
[M+Na]+ 313.09812 175.1
[M-H]- 289.10162 168.4
[M+NH4]+ 308.14272 178.3
[M+K]+ 329.07206 168.4
[M+H-H2O]+ 273.10616 156.7
[M+HCOO]- 335.10710 180.5
[M+CH3COO]- 349.12275 198.8
[M+Na-2H]- 311.08357 166.1
[M]+ 290.10835 168.7
[M]- 290.10945 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.