CID 111720

1h-azepine, 1-(2,5-diethoxy-4-nitrophenyl)hexahydro-

Structural Information

Molecular Formula
C16H24N2O4
SMILES
CCOC1=CC(=C(C=C1N2CCCCCC2)OCC)[N+](=O)[O-]
InChI
InChI=1S/C16H24N2O4/c1-3-21-15-12-14(18(19)20)16(22-4-2)11-13(15)17-9-7-5-6-8-10-17/h11-12H,3-10H2,1-2H3
InChIKey
ZHCOSGIWOWHIHV-UHFFFAOYSA-N
Compound name
1-(2,5-diethoxy-4-nitrophenyl)azepane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

308.1736 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.18088 174.8
[M+Na]+ 331.16282 184.7
[M+NH4]+ 326.20742 180.8
[M+K]+ 347.13676 182.0
[M-H]- 307.16632 178.3
[M+Na-2H]- 329.14827 179.3
[M]+ 308.17305 177.0
[M]- 308.17415 177.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe