CID 3015915

1-(3,5-diethyl-2,6-dihydroxyphenyl)ethan-1-one

Structural Information

Molecular Formula
C12H16O3
SMILES
CCC1=CC(=C(C(=C1O)C(=O)C)O)CC
InChI
InChI=1S/C12H16O3/c1-4-8-6-9(5-2)12(15)10(7(3)13)11(8)14/h6,14-15H,4-5H2,1-3H3
InChIKey
NAIUVEYPIKQZIB-UHFFFAOYSA-N
Compound name
1-(3,5-diethyl-2,6-dihydroxyphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

208.10994 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.117216 144.6
[M+Na]+ 231.099158 153.5
[M-H]- 207.102664 146.4
[M+NH4]+ 226.143763 163.1
[M+K]+ 247.073098 150.8
[M+H-H2O]+ 191.107200 139.7
[M+HCOO]- 253.108141 165.0
[M+CH3COO]- 267.123791 186.1
[M+Na-2H]- 229.084606 146.3
[M]+ 208.10939142 146.4
[M]- 208.11048858 146.4
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

patents stripe