CID 514324

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

Structural Information

Molecular Formula
C19H28O3
SMILES
CCC(=O)C(CCCCCCC1=CC=CC=C1O)C(=O)CC
InChI
InChI=1S/C19H28O3/c1-3-17(20)16(18(21)4-2)13-8-6-5-7-11-15-12-9-10-14-19(15)22/h9-10,12,14,16,22H,3-8,11,13H2,1-2H3
InChIKey
WVFNKKZCKGMPDR-UHFFFAOYSA-N
Compound name
4-[6-(2-hydroxyphenyl)hexyl]heptane-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

304.20386 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.21114 177.6
[M+Na]+ 327.19308 180.9
[M-H]- 303.19658 178.5
[M+NH4]+ 322.23768 191.7
[M+K]+ 343.16702 177.5
[M+H-H2O]+ 287.20112 170.5
[M+HCOO]- 349.20206 195.3
[M+CH3COO]- 363.21771 206.8
[M+Na-2H]- 325.17853 175.5
[M]+ 304.20331 180.7
[M]- 304.20441 180.7
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.