CID 13469338

5,11-dihydro-5-(4-methyl-1-piperazinyl)-(1)benzoxepino(3,4-b)pyridine

Structural Information

Molecular Formula
C18H21N3O
SMILES
CN1CCN(CC1)C2C3=C(COC4=CC=CC=C24)N=CC=C3
InChI
InChI=1S/C18H21N3O/c1-20-9-11-21(12-10-20)18-14-6-4-8-19-16(14)13-22-17-7-3-2-5-15(17)18/h2-8,18H,9-13H2,1H3
InChIKey
KMVYVLJOBMLFRD-UHFFFAOYSA-N
Compound name
11-(4-methylpiperazin-1-yl)-5,11-dihydro-[1]benzoxepino[3,4-b]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

295.16846 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.17574 170.4
[M+Na]+ 318.15768 176.3
[M-H]- 294.16118 175.4
[M+NH4]+ 313.20228 181.3
[M+K]+ 334.13162 175.3
[M+H-H2O]+ 278.16572 159.7
[M+HCOO]- 340.16666 182.2
[M+CH3COO]- 354.18231 179.3
[M+Na-2H]- 316.14313 175.8
[M]+ 295.16791 164.3
[M]- 295.16901 164.3
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.