CID 514049

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

Structural Information

Molecular Formula
C19H27IO3
SMILES
CCC(=O)C(CCCCCCOC1=CC(=CC=C1)I)C(=O)CC
InChI
InChI=1S/C19H27IO3/c1-3-18(21)17(19(22)4-2)12-7-5-6-8-13-23-16-11-9-10-15(20)14-16/h9-11,14,17H,3-8,12-13H2,1-2H3
InChIKey
ZMLQZUVGIGWIFR-UHFFFAOYSA-N
Compound name
4-[6-(3-iodophenoxy)hexyl]heptane-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

430.1005 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.10778 194.8
[M+Na]+ 453.08972 191.3
[M-H]- 429.09322 189.8
[M+NH4]+ 448.13432 203.9
[M+K]+ 469.06366 194.2
[M+H-H2O]+ 413.09776 183.4
[M+HCOO]- 475.09870 208.6
[M+CH3COO]- 489.11435 218.7
[M+Na-2H]- 451.07517 180.4
[M]+ 430.09995 196.7
[M]- 430.10105 196.7
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