CID 514076

Chembl3248939

Structural Information

Molecular Formula
C19H26ClNO5
SMILES
CCC(=O)C(CCCCCCOC1=C(C=C(C=C1)[N+](=O)[O-])Cl)C(=O)CC
InChI
InChI=1S/C19H26ClNO5/c1-3-17(22)15(18(23)4-2)9-7-5-6-8-12-26-19-11-10-14(21(24)25)13-16(19)20/h10-11,13,15H,3-9,12H2,1-2H3
InChIKey
HYINRXBYDFKNRE-UHFFFAOYSA-N
Compound name
4-[6-(2-chloro-4-nitrophenoxy)hexyl]heptane-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

383.14996 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.15724 192.9
[M+Na]+ 406.13918 196.7
[M-H]- 382.14268 195.2
[M+NH4]+ 401.18378 204.5
[M+K]+ 422.11312 188.8
[M+H-H2O]+ 366.14722 191.0
[M+HCOO]- 428.14816 208.8
[M+CH3COO]- 442.16381 214.9
[M+Na-2H]- 404.12463 191.6
[M]+ 383.14941 199.1
[M]- 383.15051 199.1
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

No patent data available for this compound.