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]+ 182.09241 136.0
[M+Na]+ 204.07435 143.1
[M-H]- 180.07785 134.1
[M+NH4]+ 199.11895 150.0
[M+K]+ 220.04829 142.5
[M+H-H2O]+ 164.08239 128.3
[M+HCOO]- 226.08333 149.9
[M+CH3COO]- 240.09898 146.3
[M+Na-2H]- 202.05980 142.6
[M]+ 181.08458 127.1
[M]- 181.08568 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.