CID 49171

Barbituric acid, 1-butyl-5-sec-butyl-

Structural Information

Molecular Formula
C12H20N2O3
SMILES
CCCCN1C(=O)C(C(=O)NC1=O)C(C)CC
InChI
InChI=1S/C12H20N2O3/c1-4-6-7-14-11(16)9(8(3)5-2)10(15)13-12(14)17/h8-9H,4-7H2,1-3H3,(H,13,15,17)
InChIKey
ZIOVKDDTXNWBNJ-UHFFFAOYSA-N
Compound name
5-butan-2-yl-1-butyl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

240.1474 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.154676 156.1
[M+Na]+ 263.136618 163.0
[M-H]- 239.140124 155.2
[M+NH4]+ 258.181223 170.8
[M+K]+ 279.110558 160.1
[M+H-H2O]+ 223.144660 149.3
[M+HCOO]- 285.145601 171.4
[M+CH3COO]- 299.161251 193.6
[M+Na-2H]- 261.122066 155.4
[M]+ 240.14685142 155.2
[M]- 240.14794858 155.2
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.