CID 9879

Barbituric acid, 5-(p-chlorophenyl)-5-ethyl-

Structural Information

Molecular Formula
C12H11ClN2O3
SMILES
CCC1(C(=O)NC(=O)NC1=O)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C12H11ClN2O3/c1-2-12(7-3-5-8(13)6-4-7)9(16)14-11(18)15-10(12)17/h3-6H,2H2,1H3,(H2,14,15,16,17,18)
InChIKey
XYCJXLSMSSHHTA-UHFFFAOYSA-N
Compound name
5-(4-chlorophenyl)-5-ethyl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

266.0458 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.053076 155.6
[M+Na]+ 289.035018 165.2
[M-H]- 265.038524 157.3
[M+NH4]+ 284.079623 171.1
[M+K]+ 305.008958 159.0
[M+H-H2O]+ 249.043060 149.3
[M+HCOO]- 311.044001 167.3
[M+CH3COO]- 325.059651 189.3
[M+Na-2H]- 287.020466 158.9
[M]+ 266.04525142 153.2
[M]- 266.04634858 153.2
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.