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
3
Annotation Hits

0
References

4
Patents

232.12119 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.128466 153.9
[M+Na]+ 255.110408 161.3
[M-H]- 231.113914 155.2
[M+NH4]+ 250.155013 169.8
[M+K]+ 271.084348 156.4
[M+H-H2O]+ 215.118450 146.5
[M+HCOO]- 277.119391 169.5
[M+CH3COO]- 291.135041 185.8
[M+Na-2H]- 253.095856 157.6
[M]+ 232.12064142 148.7
[M]- 232.12173858 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

literature stripe

Patent stripe

patents stripe