CID 3038012

5-(p-tolylthiocarbamoyl)barbituric acid

Structural Information

Molecular Formula
C12H11N3O3S
SMILES
CC1=CC=C(C=C1)NC(=S)C2C(=O)NC(=O)NC2=O
InChI
InChI=1S/C12H11N3O3S/c1-6-2-4-7(5-3-6)13-11(19)8-9(16)14-12(18)15-10(8)17/h2-5,8H,1H3,(H,13,19)(H2,14,15,16,17,18)
InChIKey
KPAFGPIJNFQBCI-UHFFFAOYSA-N
Compound name
N-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinane-5-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

277.05212 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.05940 161.1
[M+Na]+ 300.04134 168.1
[M-H]- 276.04484 162.4
[M+NH4]+ 295.08594 173.2
[M+K]+ 316.01528 161.8
[M+H-H2O]+ 260.04938 153.6
[M+HCOO]- 322.05032 172.3
[M+CH3COO]- 336.06597 194.5
[M+Na-2H]- 298.02679 160.4
[M]+ 277.05157 156.5
[M]- 277.05267 156.5
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.