CID 40833

5-acetonyl-5-allyl-1-cyclohexylbarbituric acid

Structural Information

Molecular Formula
C16H22N2O4
SMILES
CC(=O)CC1(C(=O)NC(=O)N(C1=O)C2CCCCC2)CC=C
InChI
InChI=1S/C16H22N2O4/c1-3-9-16(10-11(2)19)13(20)17-15(22)18(14(16)21)12-7-5-4-6-8-12/h3,12H,1,4-10H2,2H3,(H,17,20,22)
InChIKey
ZJSORIKEFVSKCL-UHFFFAOYSA-N
Compound name
1-cyclohexyl-5-(2-oxopropyl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.15796 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.16524 171.3
[M+Na]+ 329.14718 175.9
[M-H]- 305.15068 172.6
[M+NH4]+ 324.19178 184.3
[M+K]+ 345.12112 172.0
[M+H-H2O]+ 289.15522 163.7
[M+HCOO]- 351.15616 182.8
[M+CH3COO]- 365.17181 202.9
[M+Na-2H]- 327.13263 169.6
[M]+ 306.15741 165.3
[M]- 306.15851 165.3
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.