CID 54857284

Methyl 2-chloro-2-(3-cyanophenyl)acetate

Structural Information

Molecular Formula

C₁₀H₈ClNO₂

SMILES

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

InChI

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

InChIKey

ANUJRPHRZIUHOG-UHFFFAOYSA-N

Compound name

methyl 2-chloro-2-(3-cyanophenyl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 209.02435 Da
Monoisotopic Mass: 2.2
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]+	210.031626	143.5
[M+Na]+	232.013568	154.3
[M-H]-	208.017074	147.0
[M+NH4]+	227.058173	161.4
[M+K]+	247.987508	150.2
[M+H-H2O]+	192.021610	132.3
[M+HCOO]-	254.022551	159.0
[M+CH3COO]-	268.038201	196.6
[M+Na-2H]-	229.999016	147.4
[M]+	209.02380142	141.7
[M]-	209.02489858	141.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe