CID 20255

1-cyclohexyl-5-octylbarbituric acid

Structural Information

Molecular Formula
C18H30N2O3
SMILES
CCCCCCCCC1C(=O)NC(=O)N(C1=O)C2CCCCC2
InChI
InChI=1S/C18H30N2O3/c1-2-3-4-5-6-10-13-15-16(21)19-18(23)20(17(15)22)14-11-8-7-9-12-14/h14-15H,2-13H2,1H3,(H,19,21,23)
InChIKey
ADMXJQOJLRCZDT-UHFFFAOYSA-N
Compound name
1-cyclohexyl-5-octyl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

290
Patents

322.22565 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.23293 182.0
[M+Na]+ 345.21487 184.6
[M-H]- 321.21837 182.4
[M+NH4]+ 340.25947 192.6
[M+K]+ 361.18881 179.8
[M+H-H2O]+ 305.22291 172.8
[M+HCOO]- 367.22385 193.2
[M+CH3COO]- 381.23950 207.7
[M+Na-2H]- 343.20032 178.7
[M]+ 322.22510 176.8
[M]- 322.22620 176.8
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