CID 514344

4-[4-(4-hydroxyphenyl)butyl]heptane-3,5-dione

Structural Information

Molecular Formula
C17H24O3
SMILES
CCC(=O)C(CCCCC1=CC=C(C=C1)O)C(=O)CC
InChI
InChI=1S/C17H24O3/c1-3-16(19)15(17(20)4-2)8-6-5-7-13-9-11-14(18)12-10-13/h9-12,15,18H,3-8H2,1-2H3
InChIKey
LNLKDBNGFRHXHM-UHFFFAOYSA-N
Compound name
4-[4-(4-hydroxyphenyl)butyl]heptane-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

276.17255 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.17983 168.3
[M+Na]+ 299.16177 172.5
[M-H]- 275.16527 169.6
[M+NH4]+ 294.20637 183.5
[M+K]+ 315.13571 169.6
[M+H-H2O]+ 259.16981 161.6
[M+HCOO]- 321.17075 186.8
[M+CH3COO]- 335.18640 200.8
[M+Na-2H]- 297.14722 167.3
[M]+ 276.17200 170.7
[M]- 276.17310 170.7
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