CID 3038015

5-phenylthiocarbamoylbarbituric acid

Structural Information

Molecular Formula
C11H9N3O3S
SMILES
C1=CC=C(C=C1)NC(=S)C2C(=O)NC(=O)NC2=O
InChI
InChI=1S/C11H9N3O3S/c15-8-7(9(16)14-11(17)13-8)10(18)12-6-4-2-1-3-5-6/h1-5,7H,(H,12,18)(H2,13,14,15,16,17)
InChIKey
OIDKCVAZEQNHDA-UHFFFAOYSA-N
Compound name
2,4,6-trioxo-N-phenyl-1,3-diazinane-5-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

263.03647 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.043746 156.7
[M+Na]+ 286.025688 163.3
[M-H]- 262.029194 157.8
[M+NH4]+ 281.070293 169.0
[M+K]+ 301.999628 157.2
[M+H-H2O]+ 246.033730 149.1
[M+HCOO]- 308.034671 168.3
[M+CH3COO]- 322.050321 190.2
[M+Na-2H]- 284.011136 157.1
[M]+ 263.03592142 151.3
[M]- 263.03701858 151.3
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.