CID 97752

4773-33-5

Structural Information

Molecular Formula

C₁₀H₁₁ClO₂

SMILES

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

InChI

InChI=1S/C10H11ClO2/c1-2-13-10(12)9(11)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3

InChIKey

XXRLJXZVZZXDPP-UHFFFAOYSA-N

Compound name

ethyl 2-chloro-2-phenylacetate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 240
Patents: 198.04475 Da
Monoisotopic Mass: 2.8
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]+	199.052026	139.8
[M+Na]+	221.033968	147.4
[M-H]-	197.037474	143.3
[M+NH4]+	216.078573	159.8
[M+K]+	237.007908	144.6
[M+H-H2O]+	181.042010	134.9
[M+HCOO]-	243.042951	158.2
[M+CH3COO]-	257.058601	182.4
[M+Na-2H]-	219.019416	144.6
[M]+	198.04420142	143.0
[M]-	198.04529858	143.0

Literature stripe

literature stripe

Patent stripe

patents stripe