CID 735885

22027-53-8

Structural Information

Molecular Formula
C10H9ClO3
SMILES
COC(=O)CC(=O)C1=CC=C(C=C1)Cl
InChI
InChI=1S/C10H9ClO3/c1-14-10(13)6-9(12)7-2-4-8(11)5-3-7/h2-5H,6H2,1H3
InChIKey
OIPOJEDRCKVDJK-UHFFFAOYSA-N
Compound name
methyl 3-(4-chlorophenyl)-3-oxopropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

176
Patents

212.02402 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.031296 140.3
[M+Na]+ 235.013238 149.2
[M-H]- 211.016744 144.3
[M+NH4]+ 230.057843 160.0
[M+K]+ 250.987178 146.3
[M+H-H2O]+ 195.021280 135.6
[M+HCOO]- 257.022221 159.3
[M+CH3COO]- 271.037871 184.6
[M+Na-2H]- 232.998686 144.6
[M]+ 212.02347142 144.7
[M]- 212.02456858 144.7
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