CID 6482289

Chembl190433

Structural Information

Molecular Formula
C14H21N3O3
SMILES
CCCCCC1=CC2=CN(C(=O)N=C2N1)COCCO
InChI
InChI=1S/C14H21N3O3/c1-2-3-4-5-12-8-11-9-17(10-20-7-6-18)14(19)16-13(11)15-12/h8-9,18H,2-7,10H2,1H3,(H,15,16,19)
InChIKey
SQCAMWOGDSDSBI-UHFFFAOYSA-N
Compound name
3-(2-hydroxyethoxymethyl)-6-pentyl-7H-pyrrolo[2,3-d]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

279.1583 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.16558 164.8
[M+Na]+ 302.14752 174.2
[M-H]- 278.15102 163.0
[M+NH4]+ 297.19212 178.9
[M+K]+ 318.12146 169.2
[M+H-H2O]+ 262.15556 156.6
[M+HCOO]- 324.15650 183.5
[M+CH3COO]- 338.17215 195.5
[M+Na-2H]- 300.13297 168.7
[M]+ 279.15775 170.0
[M]- 279.15885 170.0
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.