CID 451878

3'-cn-arat

Structural Information

Molecular Formula
C11H13N3O5
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2[C@H]([C@@H]([C@H](O2)CO)C#N)O
InChI
InChI=1S/C11H13N3O5/c1-5-3-14(11(18)13-9(5)17)10-8(16)6(2-12)7(4-15)19-10/h3,6-8,10,15-16H,4H2,1H3,(H,13,17,18)/t6-,7-,8+,10-/m1/s1
InChIKey
DWXOIPDJUIXUPY-BDNRQGISSA-N
Compound name
(2S,3S,4S,5R)-4-hydroxy-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

2
Patents

267.0855 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.09278 154.8
[M+Na]+ 290.07472 165.9
[M-H]- 266.07822 155.6
[M+NH4]+ 285.11932 166.0
[M+K]+ 306.04866 162.6
[M+H-H2O]+ 250.08276 141.1
[M+HCOO]- 312.08370 168.0
[M+CH3COO]- 326.09935 201.2
[M+Na-2H]- 288.06017 155.1
[M]+ 267.08495 149.5
[M]- 267.08605 149.5
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