CID 521241

2-nitrocyclohexan-1-one

Structural Information

Molecular Formula
C6H9NO3
SMILES
C1CCC(=O)C(C1)[N+](=O)[O-]
InChI
InChI=1S/C6H9NO3/c8-6-4-2-1-3-5(6)7(9)10/h5H,1-4H2
InChIKey
SZNILIWUUKKNPE-UHFFFAOYSA-N
Compound name
2-nitrocyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

250
Patents

143.05824 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 144.06552 126.6
[M+Na]+ 166.04746 132.4
[M-H]- 142.05096 129.9
[M+NH4]+ 161.09206 147.1
[M+K]+ 182.02140 128.1
[M+H-H2O]+ 126.05550 126.2
[M+HCOO]- 188.05644 149.5
[M+CH3COO]- 202.07209 166.7
[M+Na-2H]- 164.03291 133.6
[M]+ 143.05769 121.3
[M]- 143.05879 121.3
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