CID 66052

Tert-butyl chloroacetate

Structural Information

Molecular Formula

C₆H₁₁ClO₂

SMILES

CC(C)(C)OC(=O)CCl

InChI

InChI=1S/C6H11ClO2/c1-6(2,3)9-5(8)4-7/h4H2,1-3H3

InChIKey

KUYMVWXKHQSIAS-UHFFFAOYSA-N

Compound name

tert-butyl 2-chloroacetate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 1
References: 2649
Patents: 150.04475 Da
Monoisotopic Mass: 1.7
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]+	151.052026	128.5
[M+Na]+	173.033968	137.2
[M-H]-	149.037474	129.3
[M+NH4]+	168.078573	151.1
[M+K]+	189.007908	136.0
[M+H-H2O]+	133.042010	125.8
[M+HCOO]-	195.042951	146.1
[M+CH3COO]-	209.058601	173.9
[M+Na-2H]-	171.019416	134.8
[M]+	150.04420142	132.5
[M]-	150.04529858	132.5

Literature stripe

literature stripe

Patent stripe

patents stripe