CID 83639

13663-23-5

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
2
Annotation Hits

0
References

64
Patents

220.12119 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.128466 149.0
[M+Na]+ 243.110408 151.5
[M-H]- 219.113914 154.5
[M+NH4]+ 238.155013 163.6
[M+K]+ 259.084348 149.9
[M+H-H2O]+ 203.118450 145.8
[M+HCOO]- 265.119391 168.8
[M+CH3COO]- 279.135041 184.1
[M+Na-2H]- 241.095856 154.8
[M]+ 220.12064142 140.1
[M]- 220.12173858 140.1
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