CID 13518618

5,11-dihydro-5-((4-methyl-1-piperazinyl)acetyl)amino(1)benzoxepino(3,4-b)pyridine fumarate h2o

Structural Information

Molecular Formula
C20H24N4O2
SMILES
CN1CCN(CC1)CC(=O)NC2C3=C(COC4=CC=CC=C24)N=CC=C3
InChI
InChI=1S/C20H24N4O2/c1-23-9-11-24(12-10-23)13-19(25)22-20-15-6-4-8-21-17(15)14-26-18-7-3-2-5-16(18)20/h2-8,20H,9-14H2,1H3,(H,22,25)
InChIKey
YHMJBHISYMWNGD-UHFFFAOYSA-N
Compound name
N-(5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl)-2-(4-methylpiperazin-1-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

352.1899 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.19718 188.9
[M+Na]+ 375.17912 199.7
[M+NH4]+ 370.22372 195.2
[M+K]+ 391.15306 193.8
[M-H]- 351.18262 193.3
[M+Na-2H]- 373.16457 193.1
[M]+ 352.18935 191.6
[M]- 352.19045 191.6
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