CID 57627

Brn 0617344

Structural Information

Molecular Formula
C12H13N3O3
SMILES
CC1=NC(=CC=C1)CC2(C(=O)NC(=O)NC2=O)C
InChI
InChI=1S/C12H13N3O3/c1-7-4-3-5-8(13-7)6-12(2)9(16)14-11(18)15-10(12)17/h3-5H,6H2,1-2H3,(H2,14,15,16,17,18)
InChIKey
KJHBWVPWCAYJQU-UHFFFAOYSA-N
Compound name
5-methyl-5-[(6-methyl-2-pyridinyl)methyl]-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

247.09569 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.102966 156.1
[M+Na]+ 270.084908 165.1
[M-H]- 246.088414 156.5
[M+NH4]+ 265.129513 170.1
[M+K]+ 286.058848 160.2
[M+H-H2O]+ 230.092950 148.2
[M+HCOO]- 292.093891 171.0
[M+CH3COO]- 306.109541 188.5
[M+Na-2H]- 268.070356 159.7
[M]+ 247.09514142 152.2
[M]- 247.09623858 152.2
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.