CID 59227429

Methyl 2-acetyl-5-chlorobenzoate

Structural Information

Molecular Formula
C10H9ClO3
SMILES
CC(=O)C1=C(C=C(C=C1)Cl)C(=O)OC
InChI
InChI=1S/C10H9ClO3/c1-6(12)8-4-3-7(11)5-9(8)10(13)14-2/h3-5H,1-2H3
InChIKey
GRIZRWIVKZXLBP-UHFFFAOYSA-N
Compound name
methyl 2-acetyl-5-chlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

212.02402 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.031296 139.2
[M+Na]+ 235.013238 148.9
[M-H]- 211.016744 143.5
[M+NH4]+ 230.057843 159.2
[M+K]+ 250.987178 146.2
[M+H-H2O]+ 195.021280 134.8
[M+HCOO]- 257.022221 158.1
[M+CH3COO]- 271.037871 185.8
[M+Na-2H]- 232.998686 142.9
[M]+ 212.02347142 144.0
[M]- 212.02456858 144.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe