CID 503444

7-benzyl-4,6-dihydro-1h-imidazo[4,5-e][1,2,4]triazepine-5,8-dione

Structural Information

Molecular Formula
C12H11N5O2
SMILES
C1=CC=C(C=C1)CN2C(=O)C3=C(NC(=O)N2)N=CN3
InChI
InChI=1S/C12H11N5O2/c18-11-9-10(14-7-13-9)15-12(19)16-17(11)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,13,14)(H2,15,16,19)
InChIKey
UOGXEIDNZJQWAK-UHFFFAOYSA-N
Compound name
7-benzyl-4,6-dihydro-1H-imidazo[4,5-e][1,2,4]triazepine-5,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

257.09128 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.09856 160.2
[M+Na]+ 280.08050 168.2
[M-H]- 256.08400 159.4
[M+NH4]+ 275.12510 170.2
[M+K]+ 296.05444 165.3
[M+H-H2O]+ 240.08854 148.9
[M+HCOO]- 302.08948 172.3
[M+CH3COO]- 316.10513 168.8
[M+Na-2H]- 278.06595 163.2
[M]+ 257.09073 152.4
[M]- 257.09183 152.4
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.