CID 3021919

3-butyl-5-isobutyl-6-methyluracil

Structural Information

Molecular Formula
C13H22N2O2
SMILES
CCCCN1C(=O)C(=C(NC1=O)C)CC(C)C
InChI
InChI=1S/C13H22N2O2/c1-5-6-7-15-12(16)11(8-9(2)3)10(4)14-13(15)17/h9H,5-8H2,1-4H3,(H,14,17)
InChIKey
MDTBOWUPXIRDGP-UHFFFAOYSA-N
Compound name
3-butyl-6-methyl-5-(2-methylpropyl)-1H-pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

238.16812 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.17540 154.8
[M+Na]+ 261.15734 164.2
[M-H]- 237.16084 155.0
[M+NH4]+ 256.20194 170.3
[M+K]+ 277.13128 160.4
[M+H-H2O]+ 221.16538 147.9
[M+HCOO]- 283.16632 173.8
[M+CH3COO]- 297.18197 194.2
[M+Na-2H]- 259.14279 156.5
[M]+ 238.16757 157.8
[M]- 238.16867 157.8
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

No patent data available for this compound.