CID 514075

4-[6-(2-nitrophenoxy)hexyl]heptane-3,5-dione

Structural Information

Molecular Formula
C19H27NO5
SMILES
CCC(=O)C(CCCCCCOC1=CC=CC=C1[N+](=O)[O-])C(=O)CC
InChI
InChI=1S/C19H27NO5/c1-3-17(21)15(18(22)4-2)11-7-5-6-10-14-25-19-13-9-8-12-16(19)20(23)24/h8-9,12-13,15H,3-7,10-11,14H2,1-2H3
InChIKey
URUXHIMRHUZDHG-UHFFFAOYSA-N
Compound name
4-[6-(2-nitrophenoxy)hexyl]heptane-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

349.18893 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.19621 187.8
[M+Na]+ 372.17815 190.1
[M-H]- 348.18165 189.9
[M+NH4]+ 367.22275 199.6
[M+K]+ 388.15209 184.0
[M+H-H2O]+ 332.18619 184.5
[M+HCOO]- 394.18713 208.1
[M+CH3COO]- 408.20278 210.2
[M+Na-2H]- 370.16360 187.4
[M]+ 349.18838 191.3
[M]- 349.18948 191.3
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

No patent data available for this compound.