CID 523716

Tert-butyl 3-chloropropanoate

Structural Information

Molecular Formula

C₇H₁₃ClO₂

SMILES

CC(C)(C)OC(=O)CCCl

InChI

InChI=1S/C7H13ClO2/c1-7(2,3)10-6(9)4-5-8/h4-5H2,1-3H3

InChIKey

PGULCJLBEJUCRO-UHFFFAOYSA-N

Compound name

tert-butyl 3-chloropropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 142
Patents: 164.06041 Da
Monoisotopic Mass: 1.6
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]+	165.067686	133.2
[M+Na]+	187.049628	141.6
[M-H]-	163.053134	133.9
[M+NH4]+	182.094233	155.3
[M+K]+	203.023568	140.1
[M+H-H2O]+	147.057670	130.4
[M+HCOO]-	209.058611	150.5
[M+CH3COO]-	223.074261	176.9
[M+Na-2H]-	185.035076	139.0
[M]+	164.05986142	137.7
[M]-	164.06095858	137.7

Literature stripe

literature stripe

Patent stripe

patents stripe