CID 13829252

Tert-butyl 5-chloropentanoate

Structural Information

Molecular Formula

C₉H₁₇ClO₂

SMILES

CC(C)(C)OC(=O)CCCCCl

InChI

InChI=1S/C9H17ClO2/c1-9(2,3)12-8(11)6-4-5-7-10/h4-7H2,1-3H3

InChIKey

YCUQZCRPSSEQGE-UHFFFAOYSA-N

Compound name

tert-butyl 5-chloropentanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 192.0917 Da
Monoisotopic Mass: 2.3
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]+	193.098976	142.8
[M+Na]+	215.080918	150.3
[M-H]-	191.084424	143.1
[M+NH4]+	210.125523	163.7
[M+K]+	231.054858	148.3
[M+H-H2O]+	175.088960	139.5
[M+HCOO]-	237.089901	159.4
[M+CH3COO]-	251.105551	182.9
[M+Na-2H]-	213.066366	147.4
[M]+	192.09115142	148.0
[M]-	192.09224858	148.0

Literature stripe

literature stripe

Patent stripe

patents stripe