CID 475315

Schembl7213295

Structural Information

Molecular Formula
C16H20N2O2S
SMILES
CCCCN1C(=C(C(=O)NC1=O)CC)SC2=CC=CC=C2
InChI
InChI=1S/C16H20N2O2S/c1-3-5-11-18-15(21-12-9-7-6-8-10-12)13(4-2)14(19)17-16(18)20/h6-10H,3-5,11H2,1-2H3,(H,17,19,20)
InChIKey
JFRCYDHOUZIKGR-UHFFFAOYSA-N
Compound name
1-butyl-5-ethyl-6-phenylsulfanylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

304.12454 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.13182 169.3
[M+Na]+ 327.11376 178.9
[M-H]- 303.11726 172.5
[M+NH4]+ 322.15836 182.1
[M+K]+ 343.08770 172.0
[M+H-H2O]+ 287.12180 160.8
[M+HCOO]- 349.12274 184.5
[M+CH3COO]- 363.13839 201.7
[M+Na-2H]- 325.09921 170.0
[M]+ 304.12399 173.3
[M]- 304.12509 173.3
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.