CID 3025436

3-allyl-5-butyl-6-methyluracil

Structural Information

Molecular Formula
C12H18N2O2
SMILES
CCCCC1=C(NC(=O)N(C1=O)CC=C)C
InChI
InChI=1S/C12H18N2O2/c1-4-6-7-10-9(3)13-12(16)14(8-5-2)11(10)15/h5H,2,4,6-8H2,1,3H3,(H,13,16)
InChIKey
GSKQWQMTLLITRI-UHFFFAOYSA-N
Compound name
5-butyl-6-methyl-3-prop-2-enyl-1H-pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

222.13683 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.144106 149.0
[M+Na]+ 245.126048 159.3
[M-H]- 221.129554 149.2
[M+NH4]+ 240.170653 165.0
[M+K]+ 261.099988 154.7
[M+H-H2O]+ 205.134090 142.1
[M+HCOO]- 267.135031 169.4
[M+CH3COO]- 281.150681 189.5
[M+Na-2H]- 243.111496 152.4
[M]+ 222.13628142 151.5
[M]- 222.13737858 151.5
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.