CID 19806

Barbituric acid, 1,3-bis(4-(diethylamino)-2-butynyl)-5,5-diethyl-, dihydrochloride

Structural Information

Molecular Formula
C24H38N4O3
SMILES
CCC1(C(=O)N(C(=O)N(C1=O)CC#CCN(CC)CC)CC#CCN(CC)CC)CC
InChI
InChI=1S/C24H38N4O3/c1-7-24(8-2)21(29)27(19-15-13-17-25(9-3)10-4)23(31)28(22(24)30)20-16-14-18-26(11-5)12-6/h7-12,17-20H2,1-6H3
InChIKey
NOGXXRITZMIZAI-UHFFFAOYSA-N
Compound name
1,3-bis[4-(diethylamino)but-2-ynyl]-5,5-diethyl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.2944 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.30168 187.5
[M+Na]+ 453.28362 193.9
[M-H]- 429.28712 188.1
[M+NH4]+ 448.32822 194.1
[M+K]+ 469.25756 190.0
[M+H-H2O]+ 413.29166 171.5
[M+HCOO]- 475.29260 192.9
[M+CH3COO]- 489.30825 247.3
[M+Na-2H]- 451.26907 183.1
[M]+ 430.29385 182.5
[M]- 430.29495 182.5
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.