CID 83639

1-(4-nitrophenyl)azepane

Structural Information

Molecular Formula
C12H16N2O2
SMILES
C1CCCN(CC1)C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C12H16N2O2/c15-14(16)12-7-5-11(6-8-12)13-9-3-1-2-4-10-13/h5-8H,1-4,9-10H2
InChIKey
WXAAQKMTSQDMII-UHFFFAOYSA-N
Compound name
1-(4-nitrophenyl)azepane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

65
Patents

220.12119 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.12847 152.2
[M+Na]+ 243.11041 163.0
[M+NH4]+ 238.15501 159.9
[M+K]+ 259.08435 159.9
[M-H]- 219.11391 156.6
[M+Na-2H]- 241.09586 159.0
[M]+ 220.12064 154.8
[M]- 220.12174 154.8
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