CID 3000393

5-ethyl-1-isobutyl-6-(phenylthio)-2-thiouracil

Structural Information

Molecular Formula
C16H20N2OS2
SMILES
CCC1=C(N(C(=S)NC1=O)CC(C)C)SC2=CC=CC=C2
InChI
InChI=1S/C16H20N2OS2/c1-4-13-14(19)17-16(20)18(10-11(2)3)15(13)21-12-8-6-5-7-9-12/h5-9,11H,4,10H2,1-3H3,(H,17,19,20)
InChIKey
PANPMNUDCYWCPD-UHFFFAOYSA-N
Compound name
5-ethyl-1-(2-methylpropyl)-6-phenylsulfanyl-2-sulfanylidenepyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

320.1017 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.10898 168.8
[M+Na]+ 343.09092 178.3
[M-H]- 319.09442 171.7
[M+NH4]+ 338.13552 181.3
[M+K]+ 359.06486 169.8
[M+H-H2O]+ 303.09896 161.2
[M+HCOO]- 365.09990 177.3
[M+CH3COO]- 379.11555 204.9
[M+Na-2H]- 341.07637 166.8
[M]+ 320.10115 171.7
[M]- 320.10225 171.7
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.