CID 5271615

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

Structural Information

Molecular Formula
C23H17N5O4
SMILES
C\1C(N=C2C=CC=CC2=N/C1=C/3\C(=O)ONN3C4=CC=CC=C4)C5=CC=C(C=C5)[N+](=O)[O-]
InChI
InChI=1S/C23H17N5O4/c29-23-22(27(26-32-23)16-6-2-1-3-7-16)21-14-20(15-10-12-17(13-11-15)28(30)31)24-18-8-4-5-9-19(18)25-21/h1-13,20,26H,14H2/b22-21+
InChIKey
HVKMFAKFKDCUKY-QURGRASLSA-N
Compound name
(4E)-4-[2-(4-nitrophenyl)-2,3-dihydro-1,5-benzodiazepin-4-ylidene]-3-phenyloxadiazolidin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

427.12805 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.13533 206.3
[M+Na]+ 450.11727 211.8
[M-H]- 426.12077 215.7
[M+NH4]+ 445.16187 209.1
[M+K]+ 466.09121 205.7
[M+H-H2O]+ 410.12531 197.0
[M+HCOO]- 472.12625 220.6
[M+CH3COO]- 486.14190 217.5
[M+Na-2H]- 448.10272 209.8
[M]+ 427.12750 199.2
[M]- 427.12860 199.2
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.