CID 6482298

Chembl373321

Structural Information

Molecular Formula
C17H22N2O4
SMILES
CCCCCCC#CC1=CC2=CN(C(=O)N=C2O1)COCCO
InChI
InChI=1S/C17H22N2O4/c1-2-3-4-5-6-7-8-15-11-14-12-19(13-22-10-9-20)17(21)18-16(14)23-15/h11-12,20H,2-6,9-10,13H2,1H3
InChIKey
SGGAFEXNYXTOSU-UHFFFAOYSA-N
Compound name
3-(2-hydroxyethoxymethyl)-6-oct-1-ynylfuro[2,3-d]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

318.15796 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.16524 169.9
[M+Na]+ 341.14718 180.7
[M-H]- 317.15068 168.7
[M+NH4]+ 336.19178 181.2
[M+K]+ 357.12112 175.5
[M+H-H2O]+ 301.15522 155.3
[M+HCOO]- 363.15616 184.0
[M+CH3COO]- 377.17181 209.0
[M+Na-2H]- 339.13263 172.5
[M]+ 318.15741 171.9
[M]- 318.15851 171.9
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.