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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	213.03130	140.8
[M+Na]+	235.01324	154.2
[M+NH4]+	230.05784	148.7
[M+K]+	250.98718	148.5
[M-H]-	211.01674	141.9
[M+Na-2H]-	232.99869	146.8
[M]+	212.02347	143.2
[M]-	212.02457	143.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe