CID 100785

4,6(1h,5h)-pyrimidinedione, 5-ethyldihydro-5-(4-methylphenyl)-

Structural Information

Molecular Formula
C13H16N2O2
SMILES
CCC1(C(=O)NCNC1=O)C2=CC=C(C=C2)C
InChI
InChI=1S/C13H16N2O2/c1-3-13(10-6-4-9(2)5-7-10)11(16)14-8-15-12(13)17/h4-7H,3,8H2,1-2H3,(H,14,16)(H,15,17)
InChIKey
QEZWGNXBAXQVJT-UHFFFAOYSA-N
Compound name
5-ethyl-5-(4-methylphenyl)-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

232.12119 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.12847 153.9
[M+Na]+ 255.11041 161.3
[M-H]- 231.11391 155.2
[M+NH4]+ 250.15501 169.8
[M+K]+ 271.08435 156.4
[M+H-H2O]+ 215.11845 146.5
[M+HCOO]- 277.11939 169.5
[M+CH3COO]- 291.13504 185.8
[M+Na-2H]- 253.09586 157.6
[M]+ 232.12064 148.7
[M]- 232.12174 148.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

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