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: 152
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]+	165.06769	133.6
[M+Na]+	187.04963	144.2
[M+NH4]+	182.09423	141.3
[M+K]+	203.02357	139.2
[M-H]-	163.05313	132.1
[M+Na-2H]-	185.03508	137.1
[M]+	164.05986	134.8
[M]-	164.06096	134.8

Literature stripe

literature stripe

Patent stripe

patents stripe