CID 171921262

Rac-(1r,6s,7r)-7-nitrobicyclo[4.1.0]heptan-2-one

Structural Information

Molecular Formula
C7H9NO3
SMILES
C1C[C@H]2[C@@H]([C@H]2[N+](=O)[O-])C(=O)C1
InChI
InChI=1S/C7H9NO3/c9-5-3-1-2-4-6(5)7(4)8(10)11/h4,6-7H,1-3H2/t4-,6+,7-/m0/s1
InChIKey
YELGNZJJCHLKFY-JHYUDYDFSA-N
Compound name
(1S,6S,7S)-7-nitrobicyclo[4.1.0]heptan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

155.05824 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 156.06552 126.1
[M+Na]+ 178.04746 135.3
[M-H]- 154.05096 131.6
[M+NH4]+ 173.09206 142.8
[M+K]+ 194.02140 129.0
[M+H-H2O]+ 138.05550 125.6
[M+HCOO]- 200.05644 148.4
[M+CH3COO]- 214.07209 174.8
[M+Na-2H]- 176.03291 134.3
[M]+ 155.05769 125.4
[M]- 155.05879 125.4
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

No patent data available for this compound.