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]+ 286.15502 168.8
[M+Na]+ 308.13696 172.5
[M-H]- 284.14046 173.0
[M+NH4]+ 303.18156 178.2
[M+K]+ 324.11090 171.7
[M+H-H2O]+ 268.14500 157.7
[M+HCOO]- 330.14594 181.5
[M+CH3COO]- 344.16159 176.8
[M+Na-2H]- 306.12241 170.0
[M]+ 285.14719 158.3
[M]- 285.14829 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.