CID 384828

Nsc675281

Structural Information

Molecular Formula
C21H17NO2
SMILES
C=CCC1(C(=O)C2=CC=CN2C3=CC=CC=C3O1)C4=CC=CC=C4
InChI
InChI=1S/C21H17NO2/c1-2-14-21(16-9-4-3-5-10-16)20(23)18-12-8-15-22(18)17-11-6-7-13-19(17)24-21/h2-13,15H,1,14H2
InChIKey
ZKNFDJZITOUUHS-UHFFFAOYSA-N
Compound name
6-phenyl-6-prop-2-enylpyrrolo[2,1-d][1,5]benzoxazepin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

315.12592 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.13320 175.8
[M+Na]+ 338.11514 184.6
[M-H]- 314.11864 185.1
[M+NH4]+ 333.15974 192.4
[M+K]+ 354.08908 182.0
[M+H-H2O]+ 298.12318 168.7
[M+HCOO]- 360.12412 194.7
[M+CH3COO]- 374.13977 187.2
[M+Na-2H]- 336.10059 180.7
[M]+ 315.12537 174.9
[M]- 315.12647 174.9
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.