CID 6482288

Chembl414665

Structural Information

Molecular Formula
C13H19N3O3
SMILES
CCCCC1=CC2=CN(C(=O)N=C2N1)COCCO
InChI
InChI=1S/C13H19N3O3/c1-2-3-4-11-7-10-8-16(9-19-6-5-17)13(18)15-12(10)14-11/h7-8,17H,2-6,9H2,1H3,(H,14,15,18)
InChIKey
GAFBFQPOUOSYMM-UHFFFAOYSA-N
Compound name
6-butyl-3-(2-hydroxyethoxymethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

265.14264 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.14992 160.3
[M+Na]+ 288.13186 170.2
[M-H]- 264.13536 158.7
[M+NH4]+ 283.17646 175.0
[M+K]+ 304.10580 165.4
[M+H-H2O]+ 248.13990 152.4
[M+HCOO]- 310.14084 179.4
[M+CH3COO]- 324.15649 192.5
[M+Na-2H]- 286.11731 164.8
[M]+ 265.14209 165.1
[M]- 265.14319 165.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.