CID 254296

Nonyl 2,3,4-trihydroxyphenyl ketone

Structural Information

Molecular Formula
C16H24O4
SMILES
CCCCCCCCCC(=O)C1=C(C(=C(C=C1)O)O)O
InChI
InChI=1S/C16H24O4/c1-2-3-4-5-6-7-8-9-13(17)12-10-11-14(18)16(20)15(12)19/h10-11,18-20H,2-9H2,1H3
InChIKey
ZPMQGTUVDYNEHO-UHFFFAOYSA-N
Compound name
1-(2,3,4-trihydroxyphenyl)decan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

280.16745 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.17473 167.6
[M+Na]+ 303.15667 173.2
[M-H]- 279.16017 166.7
[M+NH4]+ 298.20127 182.0
[M+K]+ 319.13061 169.1
[M+H-H2O]+ 263.16471 161.4
[M+HCOO]- 325.16565 185.3
[M+CH3COO]- 339.18130 196.6
[M+Na-2H]- 301.14212 167.3
[M]+ 280.16690 170.0
[M]- 280.16800 170.0
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