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

9
Patents

173.1052 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.112476 139.7
[M+Na]+ 196.094418 145.3
[M-H]- 172.097924 139.8
[M+NH4]+ 191.139023 159.3
[M+K]+ 212.068358 141.5
[M+H-H2O]+ 156.102460 139.5
[M+HCOO]- 218.103401 162.7
[M+CH3COO]- 232.119051 176.9
[M+Na-2H]- 194.079866 144.0
[M]+ 173.10465142 140.1
[M]- 173.10574858 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