CID 5271608

4-(2-phenyl-2,3-dihydro-1h-1,5-benzodiazepin-4-yl)-3-(p-tolyl)oxadiazol-3-ium-5-ol

Structural Information

Molecular Formula
C24H20N4O2
SMILES
CC1=CC=C(C=C1)N2/C(=C/3\CC(N=C4C=CC=CC4=N3)C5=CC=CC=C5)/C(=O)ON2
InChI
InChI=1S/C24H20N4O2/c1-16-11-13-18(14-12-16)28-23(24(29)30-27-28)22-15-21(17-7-3-2-4-8-17)25-19-9-5-6-10-20(19)26-22/h2-14,21,27H,15H2,1H3/b23-22+
InChIKey
AKUFKRQBYPZRND-GHVJWSGMSA-N
Compound name
(4E)-3-(4-methylphenyl)-4-(2-phenyl-2,3-dihydro-1,5-benzodiazepin-4-ylidene)oxadiazolidin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

396.15863 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.16591 201.1
[M+Na]+ 419.14785 209.3
[M-H]- 395.15135 210.2
[M+NH4]+ 414.19245 206.6
[M+K]+ 435.12179 205.4
[M+H-H2O]+ 379.15589 188.4
[M+HCOO]- 441.15683 214.6
[M+CH3COO]- 455.17248 208.8
[M+Na-2H]- 417.13330 201.3
[M]+ 396.15808 196.1
[M]- 396.15918 196.1
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.