CID 71757367

Methyl 3-(2-chloroacetyl)benzoate

Structural Information

Molecular Formula

C₁₀H₉ClO₃

SMILES

COC(=O)C1=CC=CC(=C1)C(=O)CCl

InChI

InChI=1S/C10H9ClO3/c1-14-10(13)8-4-2-3-7(5-8)9(12)6-11/h2-5H,6H2,1H3

InChIKey

KTEVLGYXZFFPAF-UHFFFAOYSA-N

Compound name

methyl 3-(2-chloroacetyl)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 212.02402 Da
Monoisotopic Mass: 2.5
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	141.3
[M+Na]+	235.01324	154.3
[M+NH4]+	230.05784	149.1
[M+K]+	250.98718	148.4
[M-H]-	211.01674	142.3
[M+Na-2H]-	232.99869	147.5
[M]+	212.02347	143.6
[M]-	212.02457	143.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe