CID 34188

Dimethylneonal

Structural Information

Molecular Formula
C12H20N2O3
SMILES
CCCCC1(C(=O)N(C(=O)N(C1=O)C)C)CC
InChI
InChI=1S/C12H20N2O3/c1-5-7-8-12(6-2)9(15)13(3)11(17)14(4)10(12)16/h5-8H2,1-4H3
InChIKey
ZSCDMQNUQCZYHQ-UHFFFAOYSA-N
Compound name
5-butyl-5-ethyl-1,3-dimethyl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

240.1474 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.15468 151.3
[M+Na]+ 263.13662 160.8
[M-H]- 239.14012 152.6
[M+NH4]+ 258.18122 169.3
[M+K]+ 279.11056 158.8
[M+H-H2O]+ 223.14466 145.6
[M+HCOO]- 285.14560 169.2
[M+CH3COO]- 299.16125 196.0
[M+Na-2H]- 261.12207 153.4
[M]+ 240.14685 153.8
[M]- 240.14795 153.8
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.