CID 49203

5-sec-butyl-5-(3-methyl-2-butenyl)barbituric acid

Structural Information

Molecular Formula
C13H20N2O3
SMILES
CCC(C)C1(C(=O)NC(=O)NC1=O)CC=C(C)C
InChI
InChI=1S/C13H20N2O3/c1-5-9(4)13(7-6-8(2)3)10(16)14-12(18)15-11(13)17/h6,9H,5,7H2,1-4H3,(H2,14,15,16,17,18)
InChIKey
QVSDEDYPNZQZAM-UHFFFAOYSA-N
Compound name
5-butan-2-yl-5-(3-methylbut-2-enyl)-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

252.1474 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.15468 158.4
[M+Na]+ 275.13662 164.6
[M-H]- 251.14012 156.2
[M+NH4]+ 270.18122 173.7
[M+K]+ 291.11056 161.0
[M+H-H2O]+ 235.14466 152.9
[M+HCOO]- 297.14560 171.2
[M+CH3COO]- 311.16125 191.9
[M+Na-2H]- 273.12207 157.7
[M]+ 252.14685 154.6
[M]- 252.14795 154.6
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.