CID 6917096

1-(2,4,6-trihydroxyphenyl)hexan-1-one

Structural Information

Molecular Formula
C12H16O4
SMILES
CCCCCC(=O)C1=C(C=C(C=C1O)O)O
InChI
InChI=1S/C12H16O4/c1-2-3-4-5-9(14)12-10(15)6-8(13)7-11(12)16/h6-7,13,15-16H,2-5H2,1H3
InChIKey
RGMMTOZHCJCZRW-UHFFFAOYSA-N
Compound name
1-(2,4,6-trihydroxyphenyl)hexan-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

123
Patents

224.10486 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.11214 149.3
[M+Na]+ 247.09408 156.7
[M-H]- 223.09758 149.2
[M+NH4]+ 242.13868 166.0
[M+K]+ 263.06802 153.6
[M+H-H2O]+ 207.10212 144.0
[M+HCOO]- 269.10306 168.4
[M+CH3COO]- 283.11871 184.6
[M+Na-2H]- 245.07953 151.1
[M]+ 224.10431 150.3
[M]- 224.10541 150.3
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