CID 16394985

Methyl 4-chloro-3-(cyanomethyl)benzoate

Structural Information

Molecular Formula

C₁₀H₈ClNO₂

SMILES

COC(=O)C1=CC(=C(C=C1)Cl)CC#N

InChI

InChI=1S/C10H8ClNO2/c1-14-10(13)8-2-3-9(11)7(6-8)4-5-12/h2-3,6H,4H2,1H3

InChIKey

BCVKNCFKAFOXOI-UHFFFAOYSA-N

Compound name

methyl 4-chloro-3-(cyanomethyl)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 42
Patents: 209.02435 Da
Monoisotopic Mass: 2.1
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]+	210.03163	139.6
[M+Na]+	232.01357	152.6
[M+NH4]+	227.05817	144.5
[M+K]+	247.98751	143.2
[M-H]-	208.01707	134.1
[M+Na-2H]-	229.99902	143.8
[M]+	209.02380	139.3
[M]-	209.02490	139.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe