CID 16352

2058-53-9

Structural Information

Molecular Formula
C18H19N3O
SMILES
CN1CCN(CC1)C2=NC3=CC=CC=C3OC4=CC=CC=C42
InChI
InChI=1S/C18H19N3O/c1-20-10-12-21(13-11-20)18-14-6-2-4-8-16(14)22-17-9-5-3-7-15(17)19-18/h2-9H,10-13H2,1H3
InChIKey
DHRIRNHMKXDGPC-UHFFFAOYSA-N
Compound name
6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

66
Patents

293.1528 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.16008 173.7
[M+Na]+ 316.14202 187.8
[M+NH4]+ 311.18662 181.8
[M+K]+ 332.11596 180.5
[M-H]- 292.14552 179.0
[M+Na-2H]- 314.12747 180.3
[M]+ 293.15225 177.5
[M]- 293.15335 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

literature stripe

Patent stripe

patents stripe