CID 5017987

728898-91-7

Structural Information

Molecular Formula
C16H20N4O3
SMILES
C1CC(OC1)CNC2=C(N(C(=O)NC2=O)CC3=CC=CC=C3)N
InChI
InChI=1S/C16H20N4O3/c17-14-13(18-9-12-7-4-8-23-12)15(21)19-16(22)20(14)10-11-5-2-1-3-6-11/h1-3,5-6,12,18H,4,7-10,17H2,(H,19,21,22)
InChIKey
NWLKCGNIXRBJHY-UHFFFAOYSA-N
Compound name
6-amino-1-benzyl-5-(oxolan-2-ylmethylamino)pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.15353 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.16081 172.6
[M+Na]+ 339.14275 179.3
[M-H]- 315.14625 179.0
[M+NH4]+ 334.18735 183.0
[M+K]+ 355.11669 174.6
[M+H-H2O]+ 299.15079 162.8
[M+HCOO]- 361.15173 192.8
[M+CH3COO]- 375.16738 207.0
[M+Na-2H]- 337.12820 174.7
[M]+ 316.15298 169.6
[M]- 316.15408 169.6
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.