CID 68073

480-66-0

Structural Information

Molecular Formula
C8H8O4
SMILES
CC(=O)C1=C(C=C(C=C1O)O)O
InChI
InChI=1S/C8H8O4/c1-4(9)8-6(11)2-5(10)3-7(8)12/h2-3,10-12H,1H3
InChIKey
XLEYFDVVXLMULC-UHFFFAOYSA-N
Compound name
1-(2,4,6-trihydroxyphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

85
References

3702
Patents

168.04225 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.04953 130.7
[M+Na]+ 191.03147 139.9
[M-H]- 167.03497 131.5
[M+NH4]+ 186.07607 149.7
[M+K]+ 207.00541 137.7
[M+H-H2O]+ 151.03951 126.3
[M+HCOO]- 213.04045 151.2
[M+CH3COO]- 227.05610 172.5
[M+Na-2H]- 189.01692 134.7
[M]+ 168.04170 130.3
[M]- 168.04280 130.3
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