CID 514074

4-[6-(3-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/c1-3-18(21)17(19(22)4-2)12-7-5-6-8-13-25-16-11-9-10-15(14-16)20(23)24/h9-11,14,17H,3-8,12-13H2,1-2H3
InChIKey
ZVLSRKMIVMSLHW-UHFFFAOYSA-N
Compound name
4-[6-(3-nitrophenoxy)hexyl]heptane-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
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

literature stripe

Patent stripe

patents stripe