CID 503445

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

Structural Information

Molecular Formula
C19H17N5O2
SMILES
C1=CC=C(C=C1)CN2C=NC3=C2C(=O)N(NC(=O)N3)CC4=CC=CC=C4
InChI
InChI=1S/C19H17N5O2/c25-18-16-17(20-13-23(16)11-14-7-3-1-4-8-14)21-19(26)22-24(18)12-15-9-5-2-6-10-15/h1-10,13H,11-12H2,(H2,21,22,26)
InChIKey
XBICKVVLGCNQOU-UHFFFAOYSA-N
Compound name
1,7-dibenzyl-4,6-dihydroimidazo[4,5-e][1,2,4]triazepine-5,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

347.1382 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.14548 186.2
[M+Na]+ 370.12742 193.7
[M-H]- 346.13092 189.4
[M+NH4]+ 365.17202 193.0
[M+K]+ 386.10136 189.5
[M+H-H2O]+ 330.13546 173.3
[M+HCOO]- 392.13640 198.5
[M+CH3COO]- 406.15205 193.5
[M+Na-2H]- 368.11287 187.4
[M]+ 347.13765 180.2
[M]- 347.13875 180.2
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.