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]+ 360.20705 189.1
[M+Na]+ 382.18899 195.3
[M-H]- 358.19249 194.8
[M+NH4]+ 377.23359 198.4
[M+K]+ 398.16293 192.3
[M+H-H2O]+ 342.19703 177.6
[M+HCOO]- 404.19797 198.9
[M+CH3COO]- 418.21362 196.7
[M+Na-2H]- 380.17444 193.6
[M]+ 359.19922 183.5
[M]- 359.20032 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.