CID 643400

2-methoxy-1-(2,4,6-trihydroxyphenyl)ethanone

Structural Information

Molecular Formula
C9H10O5
SMILES
COCC(=O)C1=C(C=C(C=C1O)O)O
InChI
InChI=1S/C9H10O5/c1-14-4-8(13)9-6(11)2-5(10)3-7(9)12/h2-3,10-12H,4H2,1H3
InChIKey
FYRXXSCCOWRCLX-UHFFFAOYSA-N
Compound name
2-methoxy-1-(2,4,6-trihydroxyphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

42
Patents

198.05283 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.06011 138.1
[M+Na]+ 221.04205 146.6
[M-H]- 197.04555 138.6
[M+NH4]+ 216.08665 155.7
[M+K]+ 237.01599 144.8
[M+H-H2O]+ 181.05009 133.0
[M+HCOO]- 243.05103 158.4
[M+CH3COO]- 257.06668 177.7
[M+Na-2H]- 219.02750 141.6
[M]+ 198.05228 139.4
[M]- 198.05338 139.4
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