CID 393218

Nsc694755

Structural Information

Molecular Formula
C21H19NO2
SMILES
CCC1(C(=O)C2=CC=CN2C3=CC=CC=C3O1)C4=CC=CC(=C4)C
InChI
InChI=1S/C21H19NO2/c1-3-21(16-9-6-8-15(2)14-16)20(23)18-11-7-13-22(18)17-10-4-5-12-19(17)24-21/h4-14H,3H2,1-2H3
InChIKey
VCKVLWJRJQKJIE-UHFFFAOYSA-N
Compound name
6-ethyl-6-(3-methylphenyl)pyrrolo[2,1-d][1,5]benzoxazepin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

317.14157 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.14885 176.3
[M+Na]+ 340.13079 185.7
[M-H]- 316.13429 185.9
[M+NH4]+ 335.17539 193.2
[M+K]+ 356.10473 183.8
[M+H-H2O]+ 300.13883 169.3
[M+HCOO]- 362.13977 195.0
[M+CH3COO]- 376.15542 187.9
[M+Na-2H]- 338.11624 180.6
[M]+ 317.14102 176.4
[M]- 317.14212 176.4
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.