CID 48794

66968-80-7

Structural Information

Molecular Formula
C12H16N2O3
SMILES
CCC1(C(=O)NC(=O)NC1=O)C(C)(CC)C#C
InChI
InChI=1S/C12H16N2O3/c1-5-11(4,6-2)12(7-3)8(15)13-10(17)14-9(12)16/h1H,6-7H2,2-4H3,(H2,13,14,15,16,17)
InChIKey
PZFQRORITBMMSS-UHFFFAOYSA-N
Compound name
5-ethyl-5-(3-methylpent-1-yn-3-yl)-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

236.11609 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.12337 153.7
[M+Na]+ 259.10531 162.9
[M-H]- 235.10881 150.9
[M+NH4]+ 254.14991 167.8
[M+K]+ 275.07925 158.3
[M+H-H2O]+ 219.11335 142.6
[M+HCOO]- 281.11429 162.2
[M+CH3COO]- 295.12994 194.7
[M+Na-2H]- 257.09076 155.9
[M]+ 236.11554 145.3
[M]- 236.11664 145.3
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

patents stripe