CID 3016174

1-chloroethyl pivalate

Structural Information

Molecular Formula

C₇H₁₃ClO₂

SMILES

CC(OC(=O)C(C)(C)C)Cl

InChI

InChI=1S/C7H13ClO2/c1-5(8)10-6(9)7(2,3)4/h5H,1-4H3

InChIKey

VQEZDLXEVJCRMO-UHFFFAOYSA-N

Compound name

1-chloroethyl 2,2-dimethylpropanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 312
Patents: 164.06041 Da
Monoisotopic Mass: 2.6
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	132.4
[M+Na]+	187.049628	140.6
[M-H]-	163.053134	133.2
[M+NH4]+	182.094233	154.5
[M+K]+	203.023568	139.6
[M+H-H2O]+	147.057670	129.7
[M+HCOO]-	209.058611	148.8
[M+CH3COO]-	223.074261	177.8
[M+Na-2H]-	185.035076	137.1
[M]+	164.05986142	136.3
[M]-	164.06095858	136.3

Literature stripe

literature stripe

Patent stripe

patents stripe