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]+ 250.154996 156.6
[M+Na]+ 272.136938 170.2
[M-H]- 248.140444 157.6
[M+NH4]+ 267.181543 173.6
[M+K]+ 288.110878 165.0
[M+H-H2O]+ 232.144980 149.7
[M+HCOO]- 294.145921 177.0
[M+CH3COO]- 308.161571 195.9
[M+Na-2H]- 270.122386 159.2
[M]+ 249.14717142 162.4
[M]- 249.14826858 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.