CID 3070584

86640-27-9

Structural Information

Molecular Formula
C22H26N2O2
SMILES
CC(=O)N1C2=CC=CC=C2C(OC3=CC=CC=C31)CCN4CCCCC4
InChI
InChI=1S/C22H26N2O2/c1-17(25)24-19-10-4-3-9-18(19)21(13-16-23-14-7-2-8-15-23)26-22-12-6-5-11-20(22)24/h3-6,9-12,21H,2,7-8,13-16H2,1H3
InChIKey
JYLRIPYKOZYEHJ-UHFFFAOYSA-N
Compound name
1-[6-(2-piperidin-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

350.19943 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.20671 184.6
[M+Na]+ 373.18865 188.5
[M-H]- 349.19215 190.4
[M+NH4]+ 368.23325 194.5
[M+K]+ 389.16259 187.8
[M+H-H2O]+ 333.19669 174.9
[M+HCOO]- 395.19763 195.8
[M+CH3COO]- 409.21328 192.4
[M+Na-2H]- 371.17410 187.2
[M]+ 350.19888 179.3
[M]- 350.19998 179.3
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.