CID 12820

2',3'-dihydroxy-4'-methoxyacetophenone hydrate

Structural Information

Molecular Formula
C9H10O4
SMILES
CC(=O)C1=C(C(=C(C=C1)OC)O)O
InChI
InChI=1S/C9H10O4/c1-5(10)6-3-4-7(13-2)9(12)8(6)11/h3-4,11-12H,1-2H3
InChIKey
VCONERRCKOKCHE-UHFFFAOYSA-N
Compound name
1-(2,3-dihydroxy-4-methoxyphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

120
Patents

182.0579 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.065176 134.4
[M+Na]+ 205.047118 143.6
[M-H]- 181.050624 136.4
[M+NH4]+ 200.091723 153.6
[M+K]+ 221.021058 142.1
[M+H-H2O]+ 165.055160 129.5
[M+HCOO]- 227.056101 156.1
[M+CH3COO]- 241.071751 177.9
[M+Na-2H]- 203.032566 138.5
[M]+ 182.05735142 136.2
[M]- 182.05844858 136.2
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