CID 114067

63704-55-2

Structural Information

Molecular Formula
C8H7ClO3
SMILES
C1=CC(=C(C(=C1)O)O)C(=O)CCl
InChI
InChI=1S/C8H7ClO3/c9-4-7(11)5-2-1-3-6(10)8(5)12/h1-3,10,12H,4H2
InChIKey
CNOGWTRHJRGQKY-UHFFFAOYSA-N
Compound name
2-chloro-1-(2,3-dihydroxyphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

60
Patents

186.00838 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.01566 132.7
[M+Na]+ 208.99760 142.3
[M-H]- 185.00110 134.4
[M+NH4]+ 204.04220 152.4
[M+K]+ 224.97154 138.4
[M+H-H2O]+ 169.00564 129.0
[M+HCOO]- 231.00658 150.1
[M+CH3COO]- 245.02223 175.3
[M+Na-2H]- 206.98305 137.6
[M]+ 186.00783 134.3
[M]- 186.00893 134.3
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