CID 2437302

3-(6-amino-1-benzyl-3-ethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-3-oxopropanenitrile

Structural Information

Molecular Formula
C16H16N4O3
SMILES
CCN1C(=O)C(=C(N(C1=O)CC2=CC=CC=C2)N)C(=O)CC#N
InChI
InChI=1S/C16H16N4O3/c1-2-19-15(22)13(12(21)8-9-17)14(18)20(16(19)23)10-11-6-4-3-5-7-11/h3-7H,2,8,10,18H2,1H3
InChIKey
TWLYIKKPVHFAFO-UHFFFAOYSA-N
Compound name
3-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-3-oxopropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

0
Patents

312.12225 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.129526 173.5
[M+Na]+ 335.111468 184.1
[M-H]- 311.114974 176.1
[M+NH4]+ 330.156073 183.4
[M+K]+ 351.085408 179.0
[M+H-H2O]+ 295.119510 157.5
[M+HCOO]- 357.120451 190.9
[M+CH3COO]- 371.136101 219.2
[M+Na-2H]- 333.096916 174.3
[M]+ 312.12170142 169.9
[M]- 312.12279858 169.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.