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]+ 263.084876 156.7
[M+Na]+ 285.066818 167.2
[M-H]- 261.070324 159.1
[M+NH4]+ 280.111423 170.5
[M+K]+ 301.040758 160.1
[M+H-H2O]+ 245.074860 149.2
[M+HCOO]- 307.075801 171.4
[M+CH3COO]- 321.091451 190.4
[M+Na-2H]- 283.052266 158.4
[M]+ 262.07705142 157.9
[M]- 262.07814858 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.