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

2
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

literature stripe

Patent stripe

patents stripe