CID 467451

Chembl94169

Structural Information

Molecular Formula
C20H17NO2
SMILES
CCOC1=C(OC2=CC=CC=C2N3C1=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C20H17NO2/c1-2-22-20-17-12-8-14-21(17)16-11-6-7-13-18(16)23-19(20)15-9-4-3-5-10-15/h3-14H,2H2,1H3
InChIKey
CXUIEICUKQEIBM-UHFFFAOYSA-N
Compound name
7-ethoxy-6-phenylpyrrolo[2,1-d][1,5]benzoxazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

303.12592 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.13320 170.9
[M+Na]+ 326.11514 179.6
[M-H]- 302.11864 180.4
[M+NH4]+ 321.15974 186.4
[M+K]+ 342.08908 178.7
[M+H-H2O]+ 286.12318 164.4
[M+HCOO]- 348.12412 191.2
[M+CH3COO]- 362.13977 182.8
[M+Na-2H]- 324.10059 176.6
[M]+ 303.12537 172.2
[M]- 303.12647 172.2
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.