CID 3046239

61888-72-0

Structural Information

Molecular Formula
C17H15ClO4
SMILES
CC(=O)OC1=CC(=CC(=C1)C2=CC=C(C=C2)Cl)CC(=O)OC
InChI
InChI=1S/C17H15ClO4/c1-11(19)22-16-8-12(9-17(20)21-2)7-14(10-16)13-3-5-15(18)6-4-13/h3-8,10H,9H2,1-2H3
InChIKey
CKMUKGHOCMJBLD-UHFFFAOYSA-N
Compound name
methyl 2-[3-acetyloxy-5-(4-chlorophenyl)phenyl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

318.0659 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.07318 168.9
[M+Na]+ 341.05512 177.7
[M-H]- 317.05862 176.1
[M+NH4]+ 336.09972 184.4
[M+K]+ 357.02906 173.7
[M+H-H2O]+ 301.06316 162.1
[M+HCOO]- 363.06410 187.1
[M+CH3COO]- 377.07975 205.1
[M+Na-2H]- 339.04057 170.7
[M]+ 318.06535 175.6
[M]- 318.06645 175.6
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

No patent data available for this compound.