CID 137951519

Decahydropyrimido[1,2-a]azepin-4-one

Structural Information

Molecular Formula
C9H16N2O
SMILES
C1CCC2NCCC(=O)N2CC1
InChI
InChI=1S/C9H16N2O/c12-9-5-6-10-8-4-2-1-3-7-11(8)9/h8,10H,1-7H2
InChIKey
VWGBIAXVOYXIJU-UHFFFAOYSA-N
Compound name
2,3,6,7,8,9,10,10a-octahydro-1H-pyrimido[1,2-a]azepin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

168.12627 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.133546 134.6
[M+Na]+ 191.115488 137.7
[M-H]- 167.118994 134.9
[M+NH4]+ 186.160093 151.1
[M+K]+ 207.089428 138.7
[M+H-H2O]+ 151.123530 127.3
[M+HCOO]- 213.124471 147.7
[M+CH3COO]- 227.140121 144.6
[M+Na-2H]- 189.100936 139.4
[M]+ 168.12572142 123.7
[M]- 168.12681858 123.7
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.