CID 261533

5-(4-pyridylmethylidene)hexahydropyrimidine-2,4,6-trione

Structural Information

Molecular Formula
C10H7N3O3
SMILES
C1=CN=CC=C1C=C2C(=O)NC(=O)NC2=O
InChI
InChI=1S/C10H7N3O3/c14-8-7(9(15)13-10(16)12-8)5-6-1-3-11-4-2-6/h1-5H,(H2,12,13,14,15,16)
InChIKey
HUPODFHCNLKIGW-UHFFFAOYSA-N
Compound name
5-(pyridin-4-ylmethylidene)-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

217.04874 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.056016 147.5
[M+Na]+ 240.037958 155.8
[M-H]- 216.041464 147.5
[M+NH4]+ 235.082563 160.2
[M+K]+ 256.011898 150.3
[M+H-H2O]+ 200.046000 139.0
[M+HCOO]- 262.046941 163.2
[M+CH3COO]- 276.062591 180.3
[M+Na-2H]- 238.023406 151.5
[M]+ 217.04819142 141.3
[M]- 217.04928858 141.3
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