CID 5271611

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

Structural Information

Molecular Formula
C24H20N4O3
SMILES
COC1=CC=C(C=C1)N2/C(=C/3\CC(N=C4C=CC=CC4=N3)C5=CC=CC=C5)/C(=O)ON2
InChI
InChI=1S/C24H20N4O3/c1-30-18-13-11-17(12-14-18)28-23(24(29)31-27-28)22-15-21(16-7-3-2-4-8-16)25-19-9-5-6-10-20(19)26-22/h2-14,21,27H,15H2,1H3/b23-22+
InChIKey
SYBRGQASMYKDAC-GHVJWSGMSA-N
Compound name
(4E)-3-(4-methoxyphenyl)-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

412.15353 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.16081 203.5
[M+Na]+ 435.14275 211.4
[M-H]- 411.14625 212.7
[M+NH4]+ 430.18735 208.2
[M+K]+ 451.11669 208.4
[M+H-H2O]+ 395.15079 190.7
[M+HCOO]- 457.15173 217.1
[M+CH3COO]- 471.16738 211.1
[M+Na-2H]- 433.12820 203.9
[M]+ 412.15298 199.7
[M]- 412.15408 199.7
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.