CID 10706

Gallacetophenone

Structural Information

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

2D Structure

compound 2d structure
4
Annotation Hits

9
References

2339
Patents

168.04225 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.049526 130.7
[M+Na]+ 191.031468 139.9
[M-H]- 167.034974 131.5
[M+NH4]+ 186.076073 149.7
[M+K]+ 207.005408 137.7
[M+H-H2O]+ 151.039510 126.3
[M+HCOO]- 213.040451 151.2
[M+CH3COO]- 227.056101 172.5
[M+Na-2H]- 189.016916 134.7
[M]+ 168.04170142 130.3
[M]- 168.04279858 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