CID 129630809

Trihydroxybutyrophenone

Structural Information

Molecular Formula
C10H12O4
SMILES
C1=CC=C(C=C1)C(=O)CCC(O)(O)O
InChI
InChI=1S/C10H12O4/c11-9(6-7-10(12,13)14)8-4-2-1-3-5-8/h1-5,12-14H,6-7H2
InChIKey
GWXXFGWOWOJEEX-UHFFFAOYSA-N
Compound name
4,4,4-trihydroxy-1-phenylbutan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2434
References

6969
Patents

196.07356 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.08084 141.6
[M+Na]+ 219.06278 147.5
[M-H]- 195.06628 141.1
[M+NH4]+ 214.10738 158.6
[M+K]+ 235.03672 145.1
[M+H-H2O]+ 179.07082 136.6
[M+HCOO]- 241.07176 159.8
[M+CH3COO]- 255.08741 175.1
[M+Na-2H]- 217.04823 147.3
[M]+ 196.07301 140.2
[M]- 196.07411 140.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.