CID 3041227

53681-26-8

Structural Information

Molecular Formula
C13H19N3O2
SMILES
CCCCC1=C(NC2=C1C(=O)N(C(=O)N2C)C)C
InChI
InChI=1S/C13H19N3O2/c1-5-6-7-9-8(2)14-11-10(9)12(17)16(4)13(18)15(11)3/h14H,5-7H2,1-4H3
InChIKey
LDVYWVWRKISVMO-UHFFFAOYSA-N
Compound name
5-butyl-1,3,6-trimethyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

249.14772 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.15500 156.6
[M+Na]+ 272.13694 170.2
[M-H]- 248.14044 157.6
[M+NH4]+ 267.18154 173.6
[M+K]+ 288.11088 165.0
[M+H-H2O]+ 232.14498 149.7
[M+HCOO]- 294.14592 177.0
[M+CH3COO]- 308.16157 195.9
[M+Na-2H]- 270.12239 159.2
[M]+ 249.14717 162.4
[M]- 249.14827 162.4
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.