CID 13469326

95968-67-5

Structural Information

Molecular Formula
C17H21N3O
SMILES
CN(C)CCNC1C2=C(COC3=CC=CC=C13)N=CC=C2
InChI
InChI=1S/C17H21N3O/c1-20(2)11-10-19-17-13-7-5-9-18-15(13)12-21-16-8-4-3-6-14(16)17/h3-9,17,19H,10-12H2,1-2H3
InChIKey
ROKHLFMOLSGZOU-UHFFFAOYSA-N
Compound name
N-(5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl)-N',N'-dimethylethane-1,2-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

283.16846 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.17574 165.0
[M+Na]+ 306.15768 170.3
[M-H]- 282.16118 171.7
[M+NH4]+ 301.20228 179.6
[M+K]+ 322.13162 172.2
[M+H-H2O]+ 266.16572 157.2
[M+HCOO]- 328.16666 185.1
[M+CH3COO]- 342.18231 175.8
[M+Na-2H]- 304.14313 173.2
[M]+ 283.16791 163.9
[M]- 283.16901 163.9
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