CID 13276

1-cyclohexyl-5-ethylbarbituric acid

Structural Information

Molecular Formula
C12H18N2O3
SMILES
CCC1C(=O)NC(=O)N(C1=O)C2CCCCC2
InChI
InChI=1S/C12H18N2O3/c1-2-9-10(15)13-12(17)14(11(9)16)8-6-4-3-5-7-8/h8-9H,2-7H2,1H3,(H,13,15,17)
InChIKey
WCCUCVYMWMWXAG-UHFFFAOYSA-N
Compound name
1-cyclohexyl-5-ethyl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

607
Patents

238.13174 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.13902 156.1
[M+Na]+ 261.12096 161.4
[M-H]- 237.12446 157.7
[M+NH4]+ 256.16556 170.1
[M+K]+ 277.09490 157.9
[M+H-H2O]+ 221.12900 148.1
[M+HCOO]- 283.12994 169.3
[M+CH3COO]- 297.14559 189.6
[M+Na-2H]- 259.10641 155.9
[M]+ 238.13119 148.8
[M]- 238.13229 148.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe