CID 454567

1-ethyl-6-(phenylthio)thymine

Structural Information

Molecular Formula
C13H14N2O2S
SMILES
CCN1C(=C(C(=O)NC1=O)C)SC2=CC=CC=C2
InChI
InChI=1S/C13H14N2O2S/c1-3-15-12(9(2)11(16)14-13(15)17)18-10-7-5-4-6-8-10/h4-8H,3H2,1-2H3,(H,14,16,17)
InChIKey
IHVOGKKVBQKZSA-UHFFFAOYSA-N
Compound name
1-ethyl-5-methyl-6-phenylsulfanylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

262.0776 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.08488 156.3
[M+Na]+ 285.06682 167.3
[M-H]- 261.07032 160.1
[M+NH4]+ 280.11142 170.8
[M+K]+ 301.04076 161.1
[M+H-H2O]+ 245.07486 148.5
[M+HCOO]- 307.07580 172.5
[M+CH3COO]- 321.09145 192.8
[M+Na-2H]- 283.05227 158.4
[M]+ 262.07705 159.3
[M]- 262.07815 159.3
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.