CID 97698

1-(chloroformyl)benzyl acetate

Structural Information

Molecular Formula
C10H9ClO3
SMILES
CC(=O)OC(C1=CC=CC=C1)C(=O)Cl
InChI
InChI=1S/C10H9ClO3/c1-7(12)14-9(10(11)13)8-5-3-2-4-6-8/h2-6,9H,1H3
InChIKey
BERNQQVIUAZUHY-UHFFFAOYSA-N
Compound name
(2-chloro-2-oxo-1-phenylethyl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

143
Patents

212.02402 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.031296 140.9
[M+Na]+ 235.013238 148.5
[M-H]- 211.016744 144.6
[M+NH4]+ 230.057843 160.2
[M+K]+ 250.987178 146.2
[M+H-H2O]+ 195.021280 136.1
[M+HCOO]- 257.022221 158.9
[M+CH3COO]- 271.037871 184.4
[M+Na-2H]- 232.998686 144.7
[M]+ 212.02347142 144.3
[M]- 212.02456858 144.3
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