CID 79668

5538-51-2

Structural Information

Molecular Formula
C9H7ClO3
SMILES
CC(=O)OC1=CC=CC=C1C(=O)Cl
InChI
InChI=1S/C9H7ClO3/c1-6(11)13-8-5-3-2-4-7(8)9(10)12/h2-5H,1H3
InChIKey
DSGKWFGEUBCEIE-UHFFFAOYSA-N
Compound name
(2-carbonochloridoylphenyl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2964
Patents

198.00838 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.01566 136.7
[M+Na]+ 220.99760 150.0
[M+NH4]+ 216.04220 144.8
[M+K]+ 236.97154 144.3
[M-H]- 197.00110 137.8
[M+Na-2H]- 218.98305 143.2
[M]+ 198.00783 139.1
[M]- 198.00893 139.1
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