CID 345493

5-nitro-2-octanone

Structural Information

Molecular Formula
C8H15NO3
SMILES
CCCC(CCC(=O)C)[N+](=O)[O-]
InChI
InChI=1S/C8H15NO3/c1-3-4-8(9(11)12)6-5-7(2)10/h8H,3-6H2,1-2H3
InChIKey
PYDLGEHDOLTNOA-UHFFFAOYSA-N
Compound name
5-nitrooctan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

173.1052 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.11248 139.7
[M+Na]+ 196.09442 145.3
[M-H]- 172.09792 139.8
[M+NH4]+ 191.13902 159.3
[M+K]+ 212.06836 141.5
[M+H-H2O]+ 156.10246 139.5
[M+HCOO]- 218.10340 162.7
[M+CH3COO]- 232.11905 176.9
[M+Na-2H]- 194.07987 144.0
[M]+ 173.10465 140.1
[M]- 173.10575 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