CID 36586

33709-29-4

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

4
References

8931
Patents

168.04225 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.04953 132.2
[M+Na]+ 191.03147 143.7
[M+NH4]+ 186.07607 138.8
[M+K]+ 207.00541 140.2
[M-H]- 167.03497 131.7
[M+Na-2H]- 189.01692 136.4
[M]+ 168.04170 133.4
[M]- 168.04280 133.4
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