CID 451966

3'-ch2ch2cn-ddt

Structural Information

Molecular Formula
C13H17N3O4
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)CCC#N
InChI
InChI=1S/C13H17N3O4/c1-8-6-16(13(19)15-12(8)18)11-5-9(3-2-4-14)10(7-17)20-11/h6,9-11,17H,2-3,5,7H2,1H3,(H,15,18,19)/t9-,10+,11+/m0/s1
InChIKey
XVBBGTIMUIKFSS-HBNTYKKESA-N
Compound name
3-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

279.12192 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.12920 159.0
[M+Na]+ 302.11114 169.2
[M-H]- 278.11464 160.2
[M+NH4]+ 297.15574 170.2
[M+K]+ 318.08508 165.4
[M+H-H2O]+ 262.11918 144.6
[M+HCOO]- 324.12012 172.8
[M+CH3COO]- 338.13577 205.2
[M+Na-2H]- 300.09659 159.4
[M]+ 279.12137 154.3
[M]- 279.12247 154.3
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.