CID 503443

1,4,6,7-tetrahydroimidazo[4,5-e][1,2,4]triazepine-5,8-dione

Structural Information

Molecular Formula
C5H5N5O2
SMILES
C1=NC2=C(N1)C(=O)NNC(=O)N2
InChI
InChI=1S/C5H5N5O2/c11-4-2-3(7-1-6-2)8-5(12)10-9-4/h1H,(H,6,7)(H,9,11)(H2,8,10,12)
InChIKey
CFDSAXCIZZLOQJ-UHFFFAOYSA-N
Compound name
1,4,6,7-tetrahydroimidazo[4,5-e][1,2,4]triazepine-5,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

167.04433 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.05161 135.3
[M+Na]+ 190.03355 143.4
[M-H]- 166.03705 130.3
[M+NH4]+ 185.07815 148.1
[M+K]+ 206.00749 142.1
[M+H-H2O]+ 150.04159 125.3
[M+HCOO]- 212.04253 146.9
[M+CH3COO]- 226.05818 144.7
[M+Na-2H]- 188.01900 139.7
[M]+ 167.04378 125.4
[M]- 167.04488 125.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.