CID 15931

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

Structural Information

Molecular Formula
C28H38N4O3
SMILES
CCC1(C(=O)N(C(=O)N(C1=O)CC#CCN(CC)CC)CC#CCN(CC)CC)C2=CC=CC=C2
InChI
InChI=1S/C28H38N4O3/c1-6-28(24-18-12-11-13-19-24)25(33)31(22-16-14-20-29(7-2)8-3)27(35)32(26(28)34)23-17-15-21-30(9-4)10-5/h11-13,18-19H,6-10,20-23H2,1-5H3
InChIKey
ICASDAVVPDNQRW-UHFFFAOYSA-N
Compound name
1,3-bis[4-(diethylamino)but-2-ynyl]-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

478.2944 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.30168 203.4
[M+Na]+ 501.28362 210.0
[M-H]- 477.28712 204.7
[M+NH4]+ 496.32822 208.0
[M+K]+ 517.25756 203.3
[M+H-H2O]+ 461.29166 185.7
[M+HCOO]- 523.29260 208.3
[M+CH3COO]- 537.30825 252.0
[M+Na-2H]- 499.26907 198.3
[M]+ 478.29385 197.0
[M]- 478.29495 197.0
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.