CID 13469327

95968-70-0

Structural Information

Molecular Formula
C20H27N3O
SMILES
CCN(CC)CCCNC1C2=C(COC3=CC=CC=C13)N=CC=C2
InChI
InChI=1S/C20H27N3O/c1-3-23(4-2)14-8-13-22-20-16-10-7-12-21-18(16)15-24-19-11-6-5-9-17(19)20/h5-7,9-12,20,22H,3-4,8,13-15H2,1-2H3
InChIKey
UMOZLWUYHNNPBI-UHFFFAOYSA-N
Compound name
N-(5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl)-N',N'-diethylpropane-1,3-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

325.21542 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.22270 178.4
[M+Na]+ 348.20464 182.4
[M-H]- 324.20814 184.5
[M+NH4]+ 343.24924 191.3
[M+K]+ 364.17858 183.7
[M+H-H2O]+ 308.21268 170.0
[M+HCOO]- 370.21362 197.5
[M+CH3COO]- 384.22927 187.9
[M+Na-2H]- 346.19009 185.0
[M]+ 325.21487 178.2
[M]- 325.21597 178.2
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