CID 951964

5-(anilinomethylene)-1,3-diethyl-2-thiobarbituric acid

Structural Information

Molecular Formula
C15H17N3O2S
SMILES
CCN1C(=C(C(=O)N(C1=S)CC)C=NC2=CC=CC=C2)O
InChI
InChI=1S/C15H17N3O2S/c1-3-17-13(19)12(14(20)18(4-2)15(17)21)10-16-11-8-6-5-7-9-11/h5-10,19H,3-4H2,1-2H3
InChIKey
SHPAFCUIPGPBOR-UHFFFAOYSA-N
Compound name
1,3-diethyl-6-hydroxy-5-(phenyliminomethyl)-2-sulfanylidenepyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

303.10416 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.11144 168.7
[M+Na]+ 326.09338 179.5
[M-H]- 302.09688 173.8
[M+NH4]+ 321.13798 182.1
[M+K]+ 342.06732 172.9
[M+H-H2O]+ 286.10142 160.0
[M+HCOO]- 348.10236 186.8
[M+CH3COO]- 362.11801 206.0
[M+Na-2H]- 324.07883 170.1
[M]+ 303.10361 173.1
[M]- 303.10471 173.1
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

patents stripe