CID 83671045

5h,6h,7h,8h,9h-pyrimido[4,5-c]azepine-2,4-diol hydrochloride

Structural Information

Molecular Formula
C8H11N3O2
SMILES
C1CC2=C(CNC1)NC(=O)NC2=O
InChI
InChI=1S/C8H11N3O2/c12-7-5-2-1-3-9-4-6(5)10-8(13)11-7/h9H,1-4H2,(H2,10,11,12,13)
InChIKey
REVVFKLPGFLSQP-UHFFFAOYSA-N
Compound name
1,5,6,7,8,9-hexahydropyrimido[4,5-c]azepine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

181.08513 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.092406 136.0
[M+Na]+ 204.074348 143.1
[M-H]- 180.077854 134.1
[M+NH4]+ 199.118953 150.0
[M+K]+ 220.048288 142.5
[M+H-H2O]+ 164.082390 128.3
[M+HCOO]- 226.083331 149.9
[M+CH3COO]- 240.098981 146.3
[M+Na-2H]- 202.059796 142.6
[M]+ 181.08458142 127.1
[M]- 181.08567858 127.1
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.