CID 72265

Cyanothymidine

Structural Information

Molecular Formula
C11H13N3O4
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)C#N
InChI
InChI=1S/C11H13N3O4/c1-6-4-14(11(17)13-10(6)16)9-2-7(3-12)8(5-15)18-9/h4,7-9,15H,2,5H2,1H3,(H,13,16,17)/t7-,8-,9-/m1/s1
InChIKey
LFAIUPXHKWZRNL-IWSPIJDZSA-N
Compound name
(2S,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

5
Patents

251.0906 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.09788 151.3
[M+Na]+ 274.07982 162.3
[M-H]- 250.08332 152.8
[M+NH4]+ 269.12442 163.5
[M+K]+ 290.05376 158.9
[M+H-H2O]+ 234.08786 137.2
[M+HCOO]- 296.08880 165.7
[M+CH3COO]- 310.10445 199.9
[M+Na-2H]- 272.06527 152.5
[M]+ 251.09005 145.9
[M]- 251.09115 145.9
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.