CID 14459377

99500-35-3

Structural Information

Molecular Formula

C₁₀H₁₁ClO₂

SMILES

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

InChI

InChI=1S/C10H11ClO2/c1-3-13-10(12)8-5-4-7(2)6-9(8)11/h4-6H,3H2,1-2H3

InChIKey

SOAVDJBEPVQOMX-UHFFFAOYSA-N

Compound name

ethyl 2-chloro-4-methylbenzoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 19
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	138.1
[M+Na]+	221.03397	148.0
[M-H]-	197.03747	142.3
[M+NH4]+	216.07857	159.0
[M+K]+	237.00791	144.8
[M+H-H2O]+	181.04201	133.7
[M+HCOO]-	243.04295	157.6
[M+CH3COO]-	257.05860	183.8
[M+Na-2H]-	219.01942	143.0
[M]+	198.04420	142.8
[M]-	198.04530	142.8

Literature stripe

literature stripe

Patent stripe

patents stripe