CID 11807485

Ak-245/11195008

Structural Information

Molecular Formula
C13H14N2O2S
SMILES
CCC1=C(NC(=O)NC1=O)SC2=CC=C(C=C2)C
InChI
InChI=1S/C13H14N2O2S/c1-3-10-11(16)14-13(17)15-12(10)18-9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3,(H2,14,15,16,17)
InChIKey
XZTDYCCVIRULJV-UHFFFAOYSA-N
Compound name
5-ethyl-6-(4-methylphenyl)sulfanyl-1H-pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

262.0776 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.08488 156.7
[M+Na]+ 285.06682 167.2
[M-H]- 261.07032 159.1
[M+NH4]+ 280.11142 170.5
[M+K]+ 301.04076 160.1
[M+H-H2O]+ 245.07486 149.2
[M+HCOO]- 307.07580 171.4
[M+CH3COO]- 321.09145 190.4
[M+Na-2H]- 283.05227 158.4
[M]+ 262.07705 157.9
[M]- 262.07815 157.9
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.