CID 11805742

3-chloro-1-(2,4-dihydroxyphenyl)propan-1-one

Structural Information

Molecular Formula
C9H9ClO3
SMILES
C1=CC(=C(C=C1O)O)C(=O)CCCl
InChI
InChI=1S/C9H9ClO3/c10-4-3-8(12)7-2-1-6(11)5-9(7)13/h1-2,5,11,13H,3-4H2
InChIKey
XGKGPMSVQJJUEQ-UHFFFAOYSA-N
Compound name
3-chloro-1-(2,4-dihydroxyphenyl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

125
Patents

200.02402 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.03130 137.4
[M+Na]+ 223.01324 146.6
[M-H]- 199.01674 138.9
[M+NH4]+ 218.05784 156.5
[M+K]+ 238.98718 142.4
[M+H-H2O]+ 183.02128 133.5
[M+HCOO]- 245.02222 154.4
[M+CH3COO]- 259.03787 178.3
[M+Na-2H]- 220.99869 141.7
[M]+ 200.02347 139.4
[M]- 200.02457 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