CID 49306

Barbituric acid, 5-isopropenyl-5-pentyl-

Structural Information

Molecular Formula
C12H18N2O3
SMILES
CCCCCC1(C(=O)NC(=O)NC1=O)C(=C)C
InChI
InChI=1S/C12H18N2O3/c1-4-5-6-7-12(8(2)3)9(15)13-11(17)14-10(12)16/h2,4-7H2,1,3H3,(H2,13,14,15,16,17)
InChIKey
BTBGGZFIDRCXTC-UHFFFAOYSA-N
Compound name
5-pentyl-5-prop-1-en-2-yl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

238.13174 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.13902 154.3
[M+Na]+ 261.12096 161.0
[M-H]- 237.12446 152.0
[M+NH4]+ 256.16556 170.1
[M+K]+ 277.09490 157.1
[M+H-H2O]+ 221.12900 148.6
[M+HCOO]- 283.12994 168.3
[M+CH3COO]- 297.14559 188.6
[M+Na-2H]- 259.10641 155.2
[M]+ 238.13119 150.8
[M]- 238.13229 150.8
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