CID 3008901

(2r,5r)-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-2h-furan-5-carbonitrile

Structural Information

Molecular Formula
C11H11N3O4
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@](O2)(CO)C#N
InChI
InChI=1S/C11H11N3O4/c1-7-4-14(10(17)13-9(7)16)8-2-3-11(5-12,6-15)18-8/h2-4,8,15H,6H2,1H3,(H,13,16,17)/t8-,11-/m1/s1
InChIKey
VHBLEACLNRZLPJ-LDYMZIIASA-N
Compound name
(2R,5R)-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

19
Patents

249.07495 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.08223 150.2
[M+Na]+ 272.06417 162.5
[M-H]- 248.06767 152.1
[M+NH4]+ 267.10877 164.2
[M+K]+ 288.03811 158.5
[M+H-H2O]+ 232.07221 136.6
[M+HCOO]- 294.07315 166.0
[M+CH3COO]- 308.08880 197.9
[M+Na-2H]- 270.04962 154.2
[M]+ 249.07440 146.2
[M]- 249.07550 146.2
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

patents stripe