CID 4071245

6-nitrohexanoic acid

Structural Information

Molecular Formula
C6H11NO4
SMILES
C(CCC(=O)O)CC[N+](=O)[O-]
InChI
InChI=1S/C6H11NO4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)
InChIKey
RDMHCTBEKVBKLF-UHFFFAOYSA-N
Compound name
6-nitrohexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

131
Patents

161.0688 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.076076 133.3
[M+Na]+ 184.058018 139.4
[M-H]- 160.061524 132.2
[M+NH4]+ 179.102623 152.5
[M+K]+ 200.031958 135.1
[M+H-H2O]+ 144.066060 133.2
[M+HCOO]- 206.067001 156.6
[M+CH3COO]- 220.082651 169.2
[M+Na-2H]- 182.043466 139.4
[M]+ 161.06825142 133.1
[M]- 161.06934858 133.1
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