CID 391108

Nsc689726

Structural Information

Molecular Formula
C23H25N3O
SMILES
CCN1CCN(CC1)C2=NC3=CC=CC=C3C4=C2CCOC5=CC=CC=C54
InChI
InChI=1S/C23H25N3O/c1-2-25-12-14-26(15-13-25)23-19-11-16-27-21-10-6-4-8-18(21)22(19)17-7-3-5-9-20(17)24-23/h3-10H,2,11-16H2,1H3
InChIKey
MQWBPXHYMXZSRH-UHFFFAOYSA-N
Compound name
8-(4-ethylpiperazin-1-yl)-6,7-dihydro-[1]benzoxepino[4,5-c]quinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

359.19977 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.207046 189.1
[M+Na]+ 382.188988 195.3
[M-H]- 358.192494 194.8
[M+NH4]+ 377.233593 198.4
[M+K]+ 398.162928 192.3
[M+H-H2O]+ 342.197030 177.6
[M+HCOO]- 404.197971 198.9
[M+CH3COO]- 418.213621 196.7
[M+Na-2H]- 380.174436 193.6
[M]+ 359.19922142 183.5
[M]- 359.20031858 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

No patent data available for this compound.