CID 5271617

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

Structural Information

Molecular Formula
C24H19N5O5
SMILES
COC1=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/C24H19N5O5/c1-33-18-11-9-16(10-12-18)28-23(24(30)34-27-28)22-14-21(15-5-4-6-17(13-15)29(31)32)25-19-7-2-3-8-20(19)26-22/h2-13,21,27H,14H2,1H3/b23-22+
InChIKey
PUNYSVOZZRWDSL-GHVJWSGMSA-N
Compound name
(4E)-3-(4-methoxyphenyl)-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

457.1386 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.14588 214.0
[M+Na]+ 480.12782 219.5
[M-H]- 456.13132 223.7
[M+NH4]+ 475.17242 215.8
[M+K]+ 496.10176 214.3
[M+H-H2O]+ 440.13586 204.6
[M+HCOO]- 502.13680 228.1
[M+CH3COO]- 516.15245 223.4
[M+Na-2H]- 478.11327 216.7
[M]+ 457.13805 208.8
[M]- 457.13915 208.8
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.