CID 188249

Jl13

Structural Information

Molecular Formula
C17H17ClN4O
SMILES
CN1CCN(CC1)C2=NC3=C(C=CC(=C3)Cl)OC4=C2C=CC=N4
InChI
InChI=1S/C17H17ClN4O/c1-21-7-9-22(10-8-21)16-13-3-2-6-19-17(13)23-15-5-4-12(18)11-14(15)20-16/h2-6,11H,7-10H2,1H3
InChIKey
XUSZOVSAUPFWTP-UHFFFAOYSA-N
Compound name
8-chloro-5-(4-methylpiperazin-1-yl)pyrido[2,3-b][1,5]benzoxazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

14
References

5
Patents

328.1091 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.11638 179.5
[M+Na]+ 351.09832 194.6
[M+NH4]+ 346.14292 187.1
[M+K]+ 367.07226 187.1
[M-H]- 327.10182 184.2
[M+Na-2H]- 349.08377 185.7
[M]+ 328.10855 183.5
[M]- 328.10965 183.5
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