CID 3045892

61280-40-8

Structural Information

Molecular Formula
C16H19N3O2
SMILES
C1CCCN(CC1)C2=NC(=O)C(C(=O)N2)C3=CC=CC=C3
InChI
InChI=1S/C16H19N3O2/c20-14-13(12-8-4-3-5-9-12)15(21)18-16(17-14)19-10-6-1-2-7-11-19/h3-5,8-9,13H,1-2,6-7,10-11H2,(H,17,18,20,21)
InChIKey
DRFYZIONMBMHMN-UHFFFAOYSA-N
Compound name
2-(azepan-1-yl)-5-phenyl-1H-pyrimidine-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

285.14774 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.155016 168.8
[M+Na]+ 308.136958 172.5
[M-H]- 284.140464 173.0
[M+NH4]+ 303.181563 178.2
[M+K]+ 324.110898 171.7
[M+H-H2O]+ 268.145000 157.7
[M+HCOO]- 330.145941 181.5
[M+CH3COO]- 344.161591 176.8
[M+Na-2H]- 306.122406 170.0
[M]+ 285.14719142 158.3
[M]- 285.14828858 158.3
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.