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]+ 313.12953 173.5
[M+Na]+ 335.11147 184.1
[M-H]- 311.11497 176.1
[M+NH4]+ 330.15607 183.4
[M+K]+ 351.08541 179.0
[M+H-H2O]+ 295.11951 157.5
[M+HCOO]- 357.12045 190.9
[M+CH3COO]- 371.13610 219.2
[M+Na-2H]- 333.09692 174.3
[M]+ 312.12170 169.9
[M]- 312.12280 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.