CID 136451

1-nitrooctane

Structural Information

Molecular Formula
C8H17NO2
SMILES
CCCCCCCC[N+](=O)[O-]
InChI
InChI=1S/C8H17NO2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3
InChIKey
KLGHUFNKRIWCDQ-UHFFFAOYSA-N
Compound name
1-nitrooctane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

457
Patents

159.12593 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.13321 138.5
[M+Na]+ 182.11515 144.3
[M-H]- 158.11865 138.5
[M+NH4]+ 177.15975 158.9
[M+K]+ 198.08909 139.8
[M+H-H2O]+ 142.12319 138.2
[M+HCOO]- 204.12413 163.0
[M+CH3COO]- 218.13978 174.8
[M+Na-2H]- 180.10060 145.0
[M]+ 159.12538 139.6
[M]- 159.12648 139.6
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