CID 500166

Nsc658963

Structural Information

Molecular Formula
C23H21N3O
SMILES
CC12CC(NC3=CC=CC=C3N1C(=NO2)C4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C23H21N3O/c1-23-16-20(17-10-4-2-5-11-17)24-19-14-8-9-15-21(19)26(23)22(25-27-23)18-12-6-3-7-13-18/h2-15,20,24H,16H2,1H3
InChIKey
MZCPLTSWSRVBOM-UHFFFAOYSA-N
Compound name
3a-methyl-1,5-diphenyl-5,6-dihydro-4H-[1,2,4]oxadiazolo[4,5-a][1,5]benzodiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

355.16846 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.17574 189.1
[M+Na]+ 378.15768 197.1
[M-H]- 354.16118 197.1
[M+NH4]+ 373.20228 200.4
[M+K]+ 394.13162 192.9
[M+H-H2O]+ 338.16572 177.9
[M+HCOO]- 400.16666 202.7
[M+CH3COO]- 414.18231 197.8
[M+Na-2H]- 376.14313 192.9
[M]+ 355.16791 184.3
[M]- 355.16901 184.3
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.