CID 72218701

4-chloro-2,6-dimethyl-benzoic acid ethyl ester

Structural Information

Molecular Formula

C₁₁H₁₃ClO₂

SMILES

CCOC(=O)C1=C(C=C(C=C1C)Cl)C

InChI

InChI=1S/C11H13ClO2/c1-4-14-11(13)10-7(2)5-9(12)6-8(10)3/h5-6H,4H2,1-3H3

InChIKey

NLTJDKMYSMUBMT-UHFFFAOYSA-N

Compound name

ethyl 4-chloro-2,6-dimethylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 212.06041 Da
Monoisotopic Mass: 3.5
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]+	213.06769	143.0
[M+Na]+	235.04963	157.4
[M+NH4]+	230.09423	151.7
[M+K]+	251.02357	150.3
[M-H]-	211.05313	145.1
[M+Na-2H]-	233.03508	149.5
[M]+	212.05986	146.0
[M]-	212.06096	146.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe