CID 15367004

(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-JSKYLQRQSA-N
Compound name
(1R,6S,7R)-7-nitrobicyclo[4.1.0]heptan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

155.05824 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 156.065516 126.1
[M+Na]+ 178.047458 135.3
[M-H]- 154.050964 131.6
[M+NH4]+ 173.092063 142.8
[M+K]+ 194.021398 129.0
[M+H-H2O]+ 138.055500 125.6
[M+HCOO]- 200.056441 148.4
[M+CH3COO]- 214.072091 174.8
[M+Na-2H]- 176.032906 134.3
[M]+ 155.05769142 125.4
[M]- 155.05878858 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

literature stripe

Patent stripe

patents stripe