CID 452057

3'-cn-d4t

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

249.07495 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.08223 151.1
[M+Na]+ 272.06417 163.0
[M-H]- 248.06767 152.9
[M+NH4]+ 267.10877 163.4
[M+K]+ 288.03811 159.4
[M+H-H2O]+ 232.07221 136.9
[M+HCOO]- 294.07315 166.7
[M+CH3COO]- 308.08880 199.5
[M+Na-2H]- 270.04962 153.0
[M]+ 249.07440 146.9
[M]- 249.07550 146.9
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