CID 60502

1-(4-dimethylamino-2-oxobutyl)-5-ethyl-5-phenylbarbituric acid hydrochloride

Structural Information

Molecular Formula
C18H23N3O4
SMILES
CCC1(C(=O)NC(=O)N(C1=O)CC(=O)CCN(C)C)C2=CC=CC=C2
InChI
InChI=1S/C18H23N3O4/c1-4-18(13-8-6-5-7-9-13)15(23)19-17(25)21(16(18)24)12-14(22)10-11-20(2)3/h5-9H,4,10-12H2,1-3H3,(H,19,23,25)
InChIKey
OIVCBMWVLWMLIX-UHFFFAOYSA-N
Compound name
1-[4-(dimethylamino)-2-oxobutyl]-5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

345.16885 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.17613 179.6
[M+Na]+ 368.15807 185.4
[M-H]- 344.16157 183.2
[M+NH4]+ 363.20267 191.6
[M+K]+ 384.13201 182.4
[M+H-H2O]+ 328.16611 171.0
[M+HCOO]- 390.16705 196.3
[M+CH3COO]- 404.18270 216.7
[M+Na-2H]- 366.14352 179.8
[M]+ 345.16830 179.9
[M]- 345.16940 179.9
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.