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

18
Patents

212.02402 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.03130 139.2
[M+Na]+ 235.01324 148.9
[M-H]- 211.01674 143.5
[M+NH4]+ 230.05784 159.2
[M+K]+ 250.98718 146.2
[M+H-H2O]+ 195.02128 134.8
[M+HCOO]- 257.02222 158.1
[M+CH3COO]- 271.03787 185.8
[M+Na-2H]- 232.99869 142.9
[M]+ 212.02347 144.0
[M]- 212.02457 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