CID 511379

5-benzyl-1h-imidazo[4,5-e][1,3]diazepine-4,8-dione

Structural Information

Molecular Formula
C13H10N4O2
SMILES
C1=CC=C(C=C1)CN2C=NC(=O)C3=C(C2=O)NC=N3
InChI
InChI=1S/C13H10N4O2/c18-12-10-11(15-7-14-10)13(19)17(8-16-12)6-9-4-2-1-3-5-9/h1-5,7-8H,6H2,(H,14,15)
InChIKey
FCLQFPIMKJBRRE-UHFFFAOYSA-N
Compound name
5-benzyl-3H-imidazo[4,5-e][1,3]diazepine-4,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

254.08037 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.08765 155.5
[M+Na]+ 277.06959 166.6
[M-H]- 253.07309 159.4
[M+NH4]+ 272.11419 168.6
[M+K]+ 293.04353 164.8
[M+H-H2O]+ 237.07763 145.5
[M+HCOO]- 299.07857 175.4
[M+CH3COO]- 313.09422 167.3
[M+Na-2H]- 275.05504 161.9
[M]+ 254.07982 154.9
[M]- 254.08092 154.9
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.