CID 175663

Kw-5805

Structural Information

Molecular Formula
C19H25N3O
SMILES
CCN(CC)CCNC1C2=C(COC3=CC=CC=C13)N=CC=C2
InChI
InChI=1S/C19H25N3O/c1-3-22(4-2)13-12-21-19-15-9-7-11-20-17(15)14-23-18-10-6-5-8-16(18)19/h5-11,19,21H,3-4,12-14H2,1-2H3
InChIKey
BXCYELSSZNDSFJ-UHFFFAOYSA-N
Compound name
N-(5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl)-N',N'-diethylethane-1,2-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

6
Patents

311.19977 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.20705 173.9
[M+Na]+ 334.18899 178.4
[M-H]- 310.19249 180.3
[M+NH4]+ 329.23359 187.4
[M+K]+ 350.16293 179.9
[M+H-H2O]+ 294.19703 165.8
[M+HCOO]- 356.19797 193.4
[M+CH3COO]- 370.21362 183.9
[M+Na-2H]- 332.17444 181.1
[M]+ 311.19922 173.5
[M]- 311.20032 173.5
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