CID 49778006

1-(3,5-dihydroxyphenyl)heptan-1-one

Structural Information

Molecular Formula
C13H18O3
SMILES
CCCCCCC(=O)C1=CC(=CC(=C1)O)O
InChI
InChI=1S/C13H18O3/c1-2-3-4-5-6-13(16)10-7-11(14)9-12(15)8-10/h7-9,14-15H,2-6H2,1H3
InChIKey
YAMFGBCNXUCDEQ-UHFFFAOYSA-N
Compound name
1-(3,5-dihydroxyphenyl)heptan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

222.1256 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.13288 151.0
[M+Na]+ 245.11482 157.6
[M-H]- 221.11832 151.8
[M+NH4]+ 240.15942 168.3
[M+K]+ 261.08876 154.4
[M+H-H2O]+ 205.12286 145.3
[M+HCOO]- 267.12380 171.1
[M+CH3COO]- 281.13945 186.6
[M+Na-2H]- 243.10027 153.4
[M]+ 222.12505 152.4
[M]- 222.12615 152.4
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.