CID 3070582

86640-26-8

Structural Information

Molecular Formula
C21H24N2O2
SMILES
CC(=O)N1C2=CC=CC=C2C(OC3=CC=CC=C31)CCN4CCCC4
InChI
InChI=1S/C21H24N2O2/c1-16(24)23-18-9-3-2-8-17(18)20(12-15-22-13-6-7-14-22)25-21-11-5-4-10-19(21)23/h2-5,8-11,20H,6-7,12-15H2,1H3
InChIKey
INRKGQXHLSFCCW-UHFFFAOYSA-N
Compound name
1-[6-(2-pyrrolidin-1-ylethyl)-6H-benzo[c][1,5]benzoxazepin-11-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.18378 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.19106 180.9
[M+Na]+ 359.17300 186.2
[M-H]- 335.17650 187.7
[M+NH4]+ 354.21760 193.4
[M+K]+ 375.14694 185.0
[M+H-H2O]+ 319.18104 172.3
[M+HCOO]- 381.18198 194.7
[M+CH3COO]- 395.19763 190.0
[M+Na-2H]- 357.15845 182.0
[M]+ 336.18323 177.5
[M]- 336.18433 177.5
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.