CID 57993816

Methyl 4-chloro-3,5-dimethylbenzoate

Structural Information

Molecular Formula

C₁₀H₁₁ClO₂

SMILES

CC1=CC(=CC(=C1Cl)C)C(=O)OC

InChI

InChI=1S/C10H11ClO2/c1-6-4-8(10(12)13-3)5-7(2)9(6)11/h4-5H,1-3H3

InChIKey

YLDCLGVDBHWQBX-UHFFFAOYSA-N

Compound name

methyl 4-chloro-3,5-dimethylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
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	138.4
[M+Na]+	221.03397	153.0
[M+NH4]+	216.07857	147.3
[M+K]+	237.00791	146.2
[M-H]-	197.03747	140.6
[M+Na-2H]-	219.01942	145.2
[M]+	198.04420	141.4
[M]-	198.04530	141.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe