CID 5271621

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

Structural Information

Molecular Formula
C24H19ClN4O2
SMILES
CC1=CC=C(C=C1)C2C/C(=C\3/C(=O)ONN3C4=CC=C(C=C4)Cl)/N=C5C=CC=CC5=N2
InChI
InChI=1S/C24H19ClN4O2/c1-15-6-8-16(9-7-15)21-14-22(27-20-5-3-2-4-19(20)26-21)23-24(30)31-28-29(23)18-12-10-17(25)11-13-18/h2-13,21,28H,14H2,1H3/b23-22+
InChIKey
JKUWPWQJKQIEOR-GHVJWSGMSA-N
Compound name
(4E)-3-(4-chlorophenyl)-4-[2-(4-methylphenyl)-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

430.11966 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.12694 208.0
[M+Na]+ 453.10888 218.4
[M-H]- 429.11238 216.9
[M+NH4]+ 448.15348 213.4
[M+K]+ 469.08282 213.8
[M+H-H2O]+ 413.11692 194.7
[M+HCOO]- 475.11786 217.1
[M+CH3COO]- 489.13351 215.7
[M+Na-2H]- 451.09433 207.1
[M]+ 430.11911 205.5
[M]- 430.12021 205.5
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.