CID 5271619

1,2,3-oxadiazolium, 4-[2,3-dihydro-2-(3-nitrophenyl)-1h-1,5-benzodiazepin-4-yl]-5-hydroxy-3-(4-methylphenyl)-, inner salt

Structural Information

Molecular Formula
C24H19N5O4
SMILES
CC1=CC=C(C=C1)N2/C(=C/3\CC(N=C4C=CC=CC4=N3)C5=CC(=CC=C5)[N+](=O)[O-])/C(=O)ON2
InChI
InChI=1S/C24H19N5O4/c1-15-9-11-17(12-10-15)28-23(24(30)33-27-28)22-14-21(16-5-4-6-18(13-16)29(31)32)25-19-7-2-3-8-20(19)26-22/h2-13,21,27H,14H2,1H3/b23-22+
InChIKey
DXVLMUREGURAMY-GHVJWSGMSA-N
Compound name
(4E)-3-(4-methylphenyl)-4-[2-(3-nitrophenyl)-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

441.1437 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.15098 211.7
[M+Na]+ 464.13292 217.6
[M-H]- 440.13642 221.4
[M+NH4]+ 459.17752 214.3
[M+K]+ 480.10686 211.5
[M+H-H2O]+ 424.14096 202.5
[M+HCOO]- 486.14190 225.7
[M+CH3COO]- 500.15755 221.3
[M+Na-2H]- 462.11837 214.1
[M]+ 441.14315 205.4
[M]- 441.14425 205.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.