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 172.7
[M+Na]+ 331.16282 174.8
[M-H]- 307.16632 178.1
[M+NH4]+ 326.20742 184.2
[M+K]+ 347.13676 173.9
[M+H-H2O]+ 291.17086 168.5
[M+HCOO]- 353.17180 191.5
[M+CH3COO]- 367.18745 201.4
[M+Na-2H]- 329.14827 175.5
[M]+ 308.17305 168.3
[M]- 308.17415 168.3
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