CID 9543367

4,6-dinitrohexanoate

Structural Information

Molecular Formula
C6H10N2O6
SMILES
C(CC(=O)O)C(CC[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C6H10N2O6/c9-6(10)2-1-5(8(13)14)3-4-7(11)12/h5H,1-4H2,(H,9,10)
InChIKey
AXBUOPOPPOABHG-UHFFFAOYSA-N
Compound name
4,6-dinitrohexanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

3
Patents

206.05388 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.06116 143.2
[M+Na]+ 229.04310 170.9
[M-H]- 205.04660 163.7
[M+NH4]+ 224.08770 168.1
[M+K]+ 245.01704 139.9
[M+H-H2O]+ 189.05114 147.0
[M+HCOO]- 251.05208 175.9
[M+CH3COO]- 265.06773 172.3
[M+Na-2H]- 227.02855 149.2
[M]+ 206.05333 158.1
[M]- 206.05443 158.1
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