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]+ 197.080836 141.6
[M+Na]+ 219.062778 147.5
[M-H]- 195.066284 141.1
[M+NH4]+ 214.107383 158.6
[M+K]+ 235.036718 145.1
[M+H-H2O]+ 179.070820 136.6
[M+HCOO]- 241.071761 159.8
[M+CH3COO]- 255.087411 175.1
[M+Na-2H]- 217.048226 147.3
[M]+ 196.07301142 140.2
[M]- 196.07410858 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

literature stripe

Patent stripe

patents stripe