CID 22616085

Methyl 5-(chloromethyl)-2-methylbenzoate

Structural Information

Molecular Formula

C₁₀H₁₁ClO₂

SMILES

CC1=C(C=C(C=C1)CCl)C(=O)OC

InChI

InChI=1S/C10H11ClO2/c1-7-3-4-8(6-11)5-9(7)10(12)13-2/h3-5H,6H2,1-2H3

InChIKey

VSLUQEKQXUAQCI-UHFFFAOYSA-N

Compound name

methyl 5-(chloromethyl)-2-methylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 198.04475 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]+	199.05203	138.8
[M+Na]+	221.03397	153.0
[M+NH4]+	216.07857	147.7
[M+K]+	237.00791	146.0
[M-H]-	197.03747	140.9
[M+Na-2H]-	219.01942	145.7
[M]+	198.04420	141.7
[M]-	198.04530	141.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe