CID 3078681

122113-31-9

Structural Information

Molecular Formula
C15H23N5O
SMILES
CCC(C)N1CCN(CC1)C2=NC=C3CC(=O)N(C3=N2)C
InChI
InChI=1S/C15H23N5O/c1-4-11(2)19-5-7-20(8-6-19)15-16-10-12-9-13(21)18(3)14(12)17-15/h10-11H,4-9H2,1-3H3
InChIKey
PAZXQVSRBJATQF-UHFFFAOYSA-N
Compound name
2-(4-butan-2-ylpiperazin-1-yl)-7-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

289.19025 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.19753 174.2
[M+Na]+ 312.17947 181.2
[M-H]- 288.18297 174.4
[M+NH4]+ 307.22407 185.7
[M+K]+ 328.15341 176.6
[M+H-H2O]+ 272.18751 163.3
[M+HCOO]- 334.18845 185.4
[M+CH3COO]- 348.20410 182.7
[M+Na-2H]- 310.16492 173.1
[M]+ 289.18970 171.6
[M]- 289.19080 171.6
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.