CID 910182

Allopurinol impurity 29

Structural Information

Molecular Formula
C8H11N3O2
SMILES
C1COCCN1/C=C(/C#N)\C(=O)N
InChI
InChI=1S/C8H11N3O2/c9-5-7(8(10)12)6-11-1-3-13-4-2-11/h6H,1-4H2,(H2,10,12)/b7-6-
InChIKey
LLKCXVWITGBXLG-SREVYHEPSA-N
Compound name
(Z)-2-cyano-3-morpholin-4-ylprop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

181.08513 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.092406 139.0
[M+Na]+ 204.074348 145.1
[M-H]- 180.077854 139.8
[M+NH4]+ 199.118953 153.2
[M+K]+ 220.048288 144.3
[M+H-H2O]+ 164.082390 125.2
[M+HCOO]- 226.083331 153.4
[M+CH3COO]- 240.098981 193.2
[M+Na-2H]- 202.059796 142.3
[M]+ 181.08458142 129.0
[M]- 181.08567858 129.0
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.