CID 23821

1,3-dimethyl-5-isopropylbarbituric acid

Structural Information

Molecular Formula
C9H14N2O3
SMILES
CC(C)C1C(=O)N(C(=O)N(C1=O)C)C
InChI
InChI=1S/C9H14N2O3/c1-5(2)6-7(12)10(3)9(14)11(4)8(6)13/h5-6H,1-4H3
InChIKey
UDOOPVQAORZPMV-UHFFFAOYSA-N
Compound name
1,3-dimethyl-5-propan-2-yl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

198.10045 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.107726 140.3
[M+Na]+ 221.089668 149.9
[M-H]- 197.093174 141.9
[M+NH4]+ 216.134273 157.8
[M+K]+ 237.063608 148.7
[M+H-H2O]+ 181.097710 134.3
[M+HCOO]- 243.098651 158.1
[M+CH3COO]- 257.114301 188.3
[M+Na-2H]- 219.075116 141.2
[M]+ 198.09990142 140.6
[M]- 198.10099858 140.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe