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

literature stripe

Patent stripe

patents stripe